3-aminocyclohexane-1,2-diol;3-(benzylamino)cyclohexane-1,2-diol;methane

C21H40N2O4 — CID 159287111

IUPAC3-aminocyclohexane-1,2-diol;3-(benzylamino)cyclohexane-1,2-diol;methane
SMILESC.C.NC1CCCC(O)C1O.OC1CCCC(NCc2ccccc2)C1O
InChIInChI=1S/C13H19NO2.C6H13NO2.2CH4/c15-12-8-4-7-11(13(12)16)14-9-10-5-2-1-3-6-10;7-4-2-1-3-5(8)6(4)9;;/h1-3,5-6,11-16H,4,7-9H2;4-6,8-9H,1-3,7H2;2*1H4
InChIKeyKZQNPOVMJQQLMJ-UHFFFAOYSA-N
MW384.56 g/mol
LogP1.54
Rot. Bonds3

About 3-aminocyclohexane-1,2-diol;3-(benzylamino)cyclohexane-1,2-diol;methane

3-aminocyclohexane-1,2-diol;3-(benzylamino)cyclohexane-1,2-diol;methane (PubChem CID 159287111) has the molecular formula C21H40N2O4 and a molecular weight of 384.56 g/mol. Its IUPAC name is 3-aminocyclohexane-1,2-diol;3-(benzylamino)cyclohexane-1,2-diol;methane.

Molecular Properties

Compound Name3-aminocyclohexane-1,2-diol;3-(benzylamino)cyclohexane-1,2-diol;methane
PubChem CID159287111
Molecular FormulaC21H40N2O4
Molecular Weight384.56 g/mol
Exact Mass384.30
IUPAC Name3-aminocyclohexane-1,2-diol;3-(benzylamino)cyclohexane-1,2-diol;methane
SMILESC.C.NC1CCCC(O)C1O.OC1CCCC(NCc2ccccc2)C1O
InChIInChI=1S/C13H19NO2.C6H13NO2.2CH4/c15-12-8-4-7-11(13(12)16)14-9-10-5-2-1-3-6-10;7-4-2-1-3-5(8)6(4)9;;/h1-3,5-6,11-16H,4,7-9H2;4-6,8-9H,1-3,7H2;2*1H4
InChIKeyKZQNPOVMJQQLMJ-UHFFFAOYSA-N
XLogP1.54
TPSA118.97 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.56
LogP ≤ 51.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 3-aminocyclohexane-1,2-diol;3-(benzylamino)cyclohexane-1,2-diol;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,2S,3R)-3-(benzylamino)cyclopentane-1,2-diol
CID 163753125
(1R)-2-(benzylamino)cyclohexan-1-ol
CID 67149916
cis-(1S,2R)-2-(benzylamino)cyclooctan-1-ol
CID 129411683
trans-(1S,2S)-2-N-[[4-[[[(1R,2R)-2-aminocyclohexyl]amino]methyl]phenyl]methyl]cyclohexane-1,2-diamine;tetrahydrochloride
CID 139241263
1-N-[(4-chlorophenyl)methyl]cyclopentane-1,2-diamine
CID 115117343
N-benzyl-2-ethylcyclohexan-1-amine
CID 43434056
trans-(1R,2R)-2-[(3-methylphenyl)methylamino]cyclopentan-1-ol
CID 93382274
cis-benzyl (1S,2R)-2-(benzylamino)cyclopentane-1-carboxylate
CID 101135573
benzyl N-[(1S,2S,3S)-2,3-dihydroxycyclohexyl]carbamate
CID 57331884
(3S)-3-N,5-N-dibenzyloxane-3,4,5-triamine
CID 138712790
2-N-benzyl-1-N-methylcyclohexane-1,2-diamine
CID 149139761
N-benzyl-2-chlorocyclohexan-1-amine
CID 65025438

Frequently Asked Questions

What is the IUPAC name of 3-aminocyclohexane-1,2-diol;3-(benzylamino)cyclohexane-1,2-diol;methane?
The IUPAC name of 3-aminocyclohexane-1,2-diol;3-(benzylamino)cyclohexane-1,2-diol;methane (CID 159287111) is 3-aminocyclohexane-1,2-diol;3-(benzylamino)cyclohexane-1,2-diol;methane.
What is the SMILES notation for 3-aminocyclohexane-1,2-diol;3-(benzylamino)cyclohexane-1,2-diol;methane?
The canonical SMILES for 3-aminocyclohexane-1,2-diol;3-(benzylamino)cyclohexane-1,2-diol;methane is C.C.NC1CCCC(O)C1O.OC1CCCC(NCc2ccccc2)C1O.
What is the InChIKey of 3-aminocyclohexane-1,2-diol;3-(benzylamino)cyclohexane-1,2-diol;methane?
The InChIKey is KZQNPOVMJQQLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2.C6H13NO2.2CH4/c15-12-8-4-7-11(13(12)16)14-9-10-5-2-1-3-6-10;7-4-2-1-3-5(8)6(4)9;;/h1-3,5-6,11-16H,4,7-9H2;4-6,8-9H,1-3,7H2;2*1H4.
What are the key properties of 3-aminocyclohexane-1,2-diol;3-(benzylamino)cyclohexane-1,2-diol;methane?
3-aminocyclohexane-1,2-diol;3-(benzylamino)cyclohexane-1,2-diol;methane has a molecular weight of 384.56 g/mol, XLogP of 1.54, 3 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminocyclohexane-1,2-diol;3-(benzylamino)cyclohexane-1,2-diol;methane is sourced from PubChem (CID 159287111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).