trans-(1S,2S)-2-N-[(2S)-2-amino-3-phenylpropyl]-1-N,1-N,2-N-trimethylcyclohexane-1,2-diamine

C18H31N3 — CID 102283859

IUPACtrans-(1S,2S)-2-N-[(2S)-2-amino-3-phenylpropyl]-1-N,1-N,2-N-trimethylcyclohexane-1,2-diamine
SMILESCN(C)[C@H]1CCCC[C@@H]1N(C)C[C@@H](N)Cc1ccccc1
InChIInChI=1S/C18H31N3/c1-20(2)17-11-7-8-12-18(17)21(3)14-16(19)13-15-9-5-4-6-10-15/h4-6,9-10,16-18H,7-8,11-14,19H2,1-3H3/t16-,17-,18-/m0/s1
InChIKeyJOVGBFDFEFLZHW-BZSNNMDCSA-N
MW289.47 g/mol
LogP2.36
Rot. Bonds6

About trans-(1S,2S)-2-N-[(2S)-2-amino-3-phenylpropyl]-1-N,1-N,2-N-trimethylcyclohexane-1,2-diamine

trans-(1S,2S)-2-N-[(2S)-2-amino-3-phenylpropyl]-1-N,1-N,2-N-trimethylcyclohexane-1,2-diamine (PubChem CID 102283859) has the molecular formula C18H31N3 and a molecular weight of 289.47 g/mol. Its IUPAC name is trans-(1S,2S)-2-N-[(2S)-2-amino-3-phenylpropyl]-1-N,1-N,2-N-trimethylcyclohexane-1,2-diamine.

Molecular Properties

Compound Nametrans-(1S,2S)-2-N-[(2S)-2-amino-3-phenylpropyl]-1-N,1-N,2-N-trimethylcyclohexane-1,2-diamine
PubChem CID102283859
Molecular FormulaC18H31N3
Molecular Weight289.47 g/mol
Exact Mass289.25
IUPAC Nametrans-(1S,2S)-2-N-[(2S)-2-amino-3-phenylpropyl]-1-N,1-N,2-N-trimethylcyclohexane-1,2-diamine
SMILESCN(C)[C@H]1CCCC[C@@H]1N(C)C[C@@H](N)Cc1ccccc1
InChIInChI=1S/C18H31N3/c1-20(2)17-11-7-8-12-18(17)21(3)14-16(19)13-15-9-5-4-6-10-15/h4-6,9-10,16-18H,7-8,11-14,19H2,1-3H3/t16-,17-,18-/m0/s1
InChIKeyJOVGBFDFEFLZHW-BZSNNMDCSA-N
XLogP2.36
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.47
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze trans-(1S,2S)-2-N-[(2S)-2-amino-3-phenylpropyl]-1-N,1-N,2-N-trimethylcyclohexane-1,2-diamine 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

1-N-(4-ethylcyclohexyl)-1-N-methyl-3-phenylpropane-1,2-diamine
CID 61449744
trans-(1R,2R)-2-N-[[benzyl(dimethyl)silyl]methyl]-1-N,1-N,2-N-trimethylcyclohexane-1,2-diamine
CID 132558806
1-N-methyl-1-N-[(1-methylpyrrolidin-2-yl)methyl]-3-phenylpropane-1,2-diamine
CID 79318693
1-N-cyclohexyl-1-N-methyl-4-phenylbutane-1,2-diamine
CID 114929489
[(2R)-2-amino-3-phenylpropyl]-methylcarbamic acid
CID 150832768
1-cyclopentyl-2-phenylethanamine
CID 50988646
1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-3-phenylpropan-2-amine
CID 62889171
1-N-cyclohexyl-3-phenylpropane-1,2-diamine
CID 61149481
1-N-benzyl-1-N,2-N-dimethyl-2-N-propan-2-ylcyclohexane-1,2-diamine
CID 170668939
1-(2-ethylcyclohexyl)-2-phenylethanamine
CID 63862721
(2S)-2-amino-N-methyl-N-[(1R,2R)-2-methylsulfanylcyclopentyl]-3-phenylpropanamide
CID 97324947
2-cyclohexylpropylbenzene
CID 15846297

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-N-[(2S)-2-amino-3-phenylpropyl]-1-N,1-N,2-N-trimethylcyclohexane-1,2-diamine?
The IUPAC name of trans-(1S,2S)-2-N-[(2S)-2-amino-3-phenylpropyl]-1-N,1-N,2-N-trimethylcyclohexane-1,2-diamine (CID 102283859) is trans-(1S,2S)-2-N-[(2S)-2-amino-3-phenylpropyl]-1-N,1-N,2-N-trimethylcyclohexane-1,2-diamine.
What is the SMILES notation for trans-(1S,2S)-2-N-[(2S)-2-amino-3-phenylpropyl]-1-N,1-N,2-N-trimethylcyclohexane-1,2-diamine?
The canonical SMILES for trans-(1S,2S)-2-N-[(2S)-2-amino-3-phenylpropyl]-1-N,1-N,2-N-trimethylcyclohexane-1,2-diamine is CN(C)[C@H]1CCCC[C@@H]1N(C)C[C@@H](N)Cc1ccccc1.
What is the InChIKey of trans-(1S,2S)-2-N-[(2S)-2-amino-3-phenylpropyl]-1-N,1-N,2-N-trimethylcyclohexane-1,2-diamine?
The InChIKey is JOVGBFDFEFLZHW-BZSNNMDCSA-N. The full InChI is InChI=1S/C18H31N3/c1-20(2)17-11-7-8-12-18(17)21(3)14-16(19)13-15-9-5-4-6-10-15/h4-6,9-10,16-18H,7-8,11-14,19H2,1-3H3/t16-,17-,18-/m0/s1.
What are the key properties of trans-(1S,2S)-2-N-[(2S)-2-amino-3-phenylpropyl]-1-N,1-N,2-N-trimethylcyclohexane-1,2-diamine?
trans-(1S,2S)-2-N-[(2S)-2-amino-3-phenylpropyl]-1-N,1-N,2-N-trimethylcyclohexane-1,2-diamine has a molecular weight of 289.47 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-N-[(2S)-2-amino-3-phenylpropyl]-1-N,1-N,2-N-trimethylcyclohexane-1,2-diamine is sourced from PubChem (CID 102283859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).