(2S,3S)-2-Amino-3-methyl-1-pentanol

C6H15NOCAS 24629-25-2117.19 g/mol

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NH2OH
AlcoholPrimary amine

Properties

Molecular formula
C6H15NO
Molar mass
117.19 g/mol
Exact mass
117.1154 Da
Melting point
32.5–37.3 °C
Boiling point
87–89 °C (at 10 Torr)
logP
0.35Crippen estimate
Polar surface area
46.3 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
3
Stereocentres
S, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
24629-25-2
SMILES
CC[C@H](C)[C@H](N)CO
InChIKey
VTQHAQXFSHDMHT-NTSWFWBYSA-N
InChI
InChI=1S/C6H15NO/c1-3-5(2)6(7)4-8/h5-6,8H,3-4,7H2,1-2H3/t5-,6+/m0/s1
Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 3.86 (d, J = 7.0 Hz, 2H), 3.43 (q, J = 7.0 Hz, 1H), 2.00 (br s, 1H), 1.79 (sept, J = 7.0 Hz, 1H), 1.27 (quint, J = 7.0 Hz, 2H), 1.20 (br s, 2H), 0.86 (t, J = 7.0 Hz, 3H), 0.86 (d, J = 7.0 Hz, 3H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 69.3, 57.4, 35.7, 24.9, 14.7, 11.5.
[M + H]+
[M + H]+ Calcd for C6H16NO 118.1226
[M + Na]+
[M + Na]+ Calcd for C6H15NNaO 140.1046
[M − H]−
[M − H]− Calcd for C6H14NO 116.1081
Elemental analysis
Anal. Calcd for C6H15NO: C, 61.49; H, 12.90; N, 11.95.

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Names and synonyms

11 names
  • 1-Pentanol, 2-amino-3-methyl-, L-erythro-
  • 1-Pentanol, 2-amino-3-methyl-, (2S,3S)-
  • 1-Pentanol, 2-amino-3-methyl-, [S-(R*,R*)]-
  • L-Isoleucinol
  • (S)-Isoleucinol
  • (S)-sec-Leucinol
  • (2S,3S)-2-Amino-3-methylpentan-1-ol
  • [(S,S)-1-(Hydroxymethyl)-2-methylbutyl]amine
  • (2S,3S)-Isoleucinol
  • [(1S,2S)-1-(Hydroxymethyl)-2-methylbutyl]amine
  • [(2S,3S)-1-Hydroxy-3-methylpentan-2-yl]amine

Work with (2S,3S)-2-Amino-3-methyl-1-pentanol

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

(2S,3S)-2-Amino-3-methylpentan-1-ol hydrochloride133736-94-4Salt

Similar compounds

Valinol16369-05-452 % similar (+)-Valinol2026-48-452 % similar D-Valinol4276-09-952 % similar (±)-Valinol473-75-652 % similar L-Threoninol3228-51-148 % similar (2S,3S)-2-Amino-1,3-butanediol44520-55-048 % similar Rel-(2R,3R)-2-Amino-1,3-butanediol515-93-548 % similar L-beta-Homoisoleucine hydrochloride219310-10-847 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Diethylethanolamine100-37-8 Butylethanolamine111-75-1 (2R)-2-Amino-3,3-dimethylbutan-1-ol112245-09-7 (2S)-2-Amino-3,3-dimethyl-1-butanol112245-13-3 3-Isopropoxypropylamine2906-12-9 6-Amino-1-hexanol4048-33-3 2-(tert-Butylamino)ethanol4620-70-6 D-Leucinol53448-09-2

Elsewhere

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