(1S,2S)-N,N'-Dimethyl-1,2-cyclohexanediamine

C₈H₁₈N₂CAS 87583-89-9142.25 g/mol

Open in Covalent MOL file

Secondary amine

Properties

Molecular formula: C₈H₁₈N₂
Molar mass: 142.25 g/mol
Exact mass: 142.1470 Da
logP: 0.74Crippen estimate
Polar surface area: 24.1 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 2
Stereocentres: S, Sin SMILES atom order

Hazards

Danger

H302 Harmful if swallowed95.7% of notifiers
H314 Causes severe skin burns and eye damage97.8% of notifiers

Aggregated from 46 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P405, P501

Identifiers

CAS number

87583-89-9

SMILES

CN[C@H]1CCCC[C@@H]1NC

InChIKey

JRHPOFJADXHYBR-YUMQZZPRSA-N

InChI

InChI=1S/C8H18N2/c1-9-7-5-3-4-6-8(7)10-2/h7-10H,3-6H2,1-2H3/t7-,8-/m0/s1

Characterization data

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

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 3.02 (t, J = 7.0 Hz, 2H), 2.43 (s, 6H), 1.67 (q, J = 7.0 Hz, 4H), 1.43 (t, J = 7.0 Hz, 4H), 1.20 (br s, 2H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 63.9, 31.0, 30.9, 24.9.

[M + H]+

[M + H]+ Calcd for C8H19N2 143.1543

[M + Na]+

[M + Na]+ Calcd for C8H18N2Na 165.1362

[M − H]−

[M − H]− Calcd for C8H17N2 141.1397

Elemental analysis

Anal. Calcd for C8H18N2: C, 67.55; H, 12.76; N, 19.69.

Weigh it out

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

Names and synonyms

1 name

(1S,2S)-(+)-N,N'-Dimethylcyclohexane-1,2-diamine

Work with (1S,2S)-N,N'-Dimethyl-1,2-cyclohexanediamine

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.

(1R,2R)-N,N'-Dimethyl-1,2-cyclohexanediamine68737-65-5Enantiomer 1-N,2-N-Dimethylcyclohexane-1,2-diamine61798-24-1Stereo not defined trans-N,N′-Dimethyl-1,2-cyclohexanediamine67579-81-1

Similar compounds

Methylcyclohexylamine100-60-753 % similar 2,2′-Bipiperidyl531-67-940 % similar N-Methyl-4-piperidinamine45584-07-436 % similar Decahydroquinoline2051-28-735 % similar (3S)-(-)-3-(Methylamino)pyrrolidine139015-32-033 % similar (3R)-N-Methyl-3-pyrrolidinamine139015-33-133 % similar trans-4-(Methylamino)cyclohexanol22348-44-333 % similar 3-(Methylamino)pyrrolidine83030-08-433 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1-(1-Methylethyl)-4-piperidinamine127285-08-9 2-(1-Methylpiperidin-4-yl)ethanamine20845-38-9 4-(Pyrrolidin-1-yl)butan-1-amine24715-90-0 1,4-Cyclohexanedimethanamine2549-93-1 1,3-BAC2579-20-6 1-(Butan-2-yl)piperazine34581-21-0 Piperidine-1-propylamine3529-08-6 1-tert-Butylpiperazine38216-72-7

Elsewhere

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