1-N-benzyl-2-N-[(4-methylphenyl)methyl]cyclohexane-1,2-diamine

C21H28N2 — CID 71501767

IUPAC1-N-benzyl-2-N-[(4-methylphenyl)methyl]cyclohexane-1,2-diamine
SMILESCc1ccc(CNC2CCCCC2NCc2ccccc2)cc1
InChIInChI=1S/C21H28N2/c1-17-11-13-19(14-12-17)16-23-21-10-6-5-9-20(21)22-15-18-7-3-2-4-8-18/h2-4,7-8,11-14,20-23H,5-6,9-10,15-16H2,1H3
InChIKeyPXGCHLADOUKXMI-UHFFFAOYSA-N
MW308.47 g/mol
LogP4.19
Rot. Bonds6

About 1-N-benzyl-2-N-[(4-methylphenyl)methyl]cyclohexane-1,2-diamine

1-N-benzyl-2-N-[(4-methylphenyl)methyl]cyclohexane-1,2-diamine (PubChem CID 71501767) has the molecular formula C21H28N2 and a molecular weight of 308.47 g/mol. Its IUPAC name is 1-N-benzyl-2-N-[(4-methylphenyl)methyl]cyclohexane-1,2-diamine.

Molecular Properties

Compound Name1-N-benzyl-2-N-[(4-methylphenyl)methyl]cyclohexane-1,2-diamine
PubChem CID71501767
Molecular FormulaC21H28N2
Molecular Weight308.47 g/mol
Exact Mass308.23
IUPAC Name1-N-benzyl-2-N-[(4-methylphenyl)methyl]cyclohexane-1,2-diamine
SMILESCc1ccc(CNC2CCCCC2NCc2ccccc2)cc1
InChIInChI=1S/C21H28N2/c1-17-11-13-19(14-12-17)16-23-21-10-6-5-9-20(21)22-15-18-7-3-2-4-8-18/h2-4,7-8,11-14,20-23H,5-6,9-10,15-16H2,1H3
InChIKeyPXGCHLADOUKXMI-UHFFFAOYSA-N
XLogP4.19
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-N-[(2-methylphenyl)methyl]-1-N-[(4-methylphenyl)methyl]cyclohexane-1,2-diamine
CID 71502120
trans-(1R,2R)-1-N,2-N-bis[(4-phenylphenyl)methyl]cyclohexane-1,2-diamine
CID 122225965
2-N-benzyl-1-N-methylcyclohexane-1,2-diamine
CID 149139761
2-[(4-methylphenyl)methylamino]cyclohexan-1-ol
CID 60714627
1-N-[(4-methylphenyl)methyl]-2-N-[(4-propylphenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride
CID 71502123
2-methoxy-N-[(4-methylphenyl)methyl]cyclohexan-1-amine
CID 43765239
(1R)-2-(benzylamino)cyclohexan-1-ol
CID 67149916
N-benzyl-2-ethylcyclohexan-1-amine
CID 43434056
cis-(1S,2R)-2-(benzylamino)cyclooctan-1-ol
CID 129411683
N-benzyl-2-chlorocyclohexan-1-amine
CID 65025438
(1S,2S,3R)-2,3-dimethyl-N-[(4-methylphenyl)methyl]cyclohexan-1-amine
CID 11923056
trans-(1R,2R)-1-N-benzyl-2-N,2-N-diethylcyclohexane-1,2-diamine
CID 101206907

Frequently Asked Questions

What is the IUPAC name of 1-N-benzyl-2-N-[(4-methylphenyl)methyl]cyclohexane-1,2-diamine?
The IUPAC name of 1-N-benzyl-2-N-[(4-methylphenyl)methyl]cyclohexane-1,2-diamine (CID 71501767) is 1-N-benzyl-2-N-[(4-methylphenyl)methyl]cyclohexane-1,2-diamine.
What is the SMILES notation for 1-N-benzyl-2-N-[(4-methylphenyl)methyl]cyclohexane-1,2-diamine?
The canonical SMILES for 1-N-benzyl-2-N-[(4-methylphenyl)methyl]cyclohexane-1,2-diamine is Cc1ccc(CNC2CCCCC2NCc2ccccc2)cc1.
What is the InChIKey of 1-N-benzyl-2-N-[(4-methylphenyl)methyl]cyclohexane-1,2-diamine?
The InChIKey is PXGCHLADOUKXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2/c1-17-11-13-19(14-12-17)16-23-21-10-6-5-9-20(21)22-15-18-7-3-2-4-8-18/h2-4,7-8,11-14,20-23H,5-6,9-10,15-16H2,1H3.
What are the key properties of 1-N-benzyl-2-N-[(4-methylphenyl)methyl]cyclohexane-1,2-diamine?
1-N-benzyl-2-N-[(4-methylphenyl)methyl]cyclohexane-1,2-diamine has a molecular weight of 308.47 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-benzyl-2-N-[(4-methylphenyl)methyl]cyclohexane-1,2-diamine is sourced from PubChem (CID 71501767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).