(2S)-2-Amino-3,3-dimethyl-1-butanol

C6H15NOCAS 112245-13-3117.19 g/mol

Open in Covalent MOL file
NH2OH
AlcoholPrimary amine

Properties

Molecular formula
C6H15NO
Molar mass
117.19 g/mol
Exact mass
117.1154 Da
Melting point
31–33 °C
Boiling point
87–89 °C (at 5 Torr)
logP
0.35Crippen estimate
Polar surface area
46.3 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
1
Stereocentres
Sin SMILES atom order

Hazards

Warning
Irritant (GHS07)

Aggregated from 44 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
112245-13-3
SMILES
CC(C)(C)[C@H](N)CO
InChIKey
JBULSURVMXPBNA-RXMQYKEDSA-N
InChI
InChI=1S/C6H15NO/c1-6(2,3)5(7)4-8/h5,8H,4,7H2,1-3H3/t5-/m1/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 (t, J = 7.0 Hz, 1H), 2.00 (br s, 1H), 1.20 (br s, 2H), 0.86 (s, 9H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 66.5, 63.8, 29.1, 24.3.
[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.

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

9 names
  • 1-Butanol, 2-amino-3,3-dimethyl-, (2S)-
  • 1-Butanol, 2-amino-3,3-dimethyl-, (S)-
  • (S)-tert-Leucinol
  • L-tert-Leucinol
  • (S)-2-Amino-3,3-dimethyl-1-butanol
  • (S)-(+)-tert-Leucinol
  • (S)-(+)-2-Amino-3,3-dimethylbutanol
  • (S)-2-Amino-3,3-dimethylbutanol
  • (2S)-2-Amino-3,3-dimethylbutan-1-ol

Work with (2S)-2-Amino-3,3-dimethyl-1-butanol

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.

(2R)-2-Amino-3,3-dimethylbutan-1-ol112245-09-7Enantiomer

Similar compounds

Serinol534-03-243 % similar 2-Amino-1-butanol13054-87-040 % similar (+)-2-Amino-1-butanol5856-62-240 % similar (R)-2-Amino-1-butanol5856-63-340 % similar 2-Amino-1-butanol96-20-840 % similar L-Alaninol2749-11-338 % similar (R)-(-)-2-Amino-1-propanol35320-23-138 % similar Alaninol6168-72-538 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Diethylethanolamine100-37-8 Butylethanolamine111-75-1 (2S,3S)-2-Amino-3-methyl-1-pentanol24629-25-2 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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