1-N-benzyl-2-N-(3-ethenyl-4-methylphenyl)-2-N-methylcyclohexane-1,2-diamine

C23H30N2 — CID 170071575

IUPAC1-N-benzyl-2-N-(3-ethenyl-4-methylphenyl)-2-N-methylcyclohexane-1,2-diamine
SMILESC=Cc1cc(N(C)C2CCCCC2NCc2ccccc2)ccc1C
InChIInChI=1S/C23H30N2/c1-4-20-16-21(15-14-18(20)2)25(3)23-13-9-8-12-22(23)24-17-19-10-6-5-7-11-19/h4-7,10-11,14-16,22-24H,1,8-9,12-13,17H2,2-3H3
InChIKeyKFFCYGQKCJBEIF-UHFFFAOYSA-N
MW334.51 g/mol
LogP5.18
Rot. Bonds6

About 1-N-benzyl-2-N-(3-ethenyl-4-methylphenyl)-2-N-methylcyclohexane-1,2-diamine

1-N-benzyl-2-N-(3-ethenyl-4-methylphenyl)-2-N-methylcyclohexane-1,2-diamine (PubChem CID 170071575) has the molecular formula C23H30N2 and a molecular weight of 334.51 g/mol. Its IUPAC name is 1-N-benzyl-2-N-(3-ethenyl-4-methylphenyl)-2-N-methylcyclohexane-1,2-diamine.

Molecular Properties

Compound Name1-N-benzyl-2-N-(3-ethenyl-4-methylphenyl)-2-N-methylcyclohexane-1,2-diamine
PubChem CID170071575
Molecular FormulaC23H30N2
Molecular Weight334.51 g/mol
Exact Mass334.24
IUPAC Name1-N-benzyl-2-N-(3-ethenyl-4-methylphenyl)-2-N-methylcyclohexane-1,2-diamine
SMILESC=Cc1cc(N(C)C2CCCCC2NCc2ccccc2)ccc1C
InChIInChI=1S/C23H30N2/c1-4-20-16-21(15-14-18(20)2)25(3)23-13-9-8-12-22(23)24-17-19-10-6-5-7-11-19/h4-7,10-11,14-16,22-24H,1,8-9,12-13,17H2,2-3H3
InChIKeyKFFCYGQKCJBEIF-UHFFFAOYSA-N
XLogP5.18
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.51
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-N-benzyl-1-N,1-N-dimethylcycloheptane-1,2-diamine;dihydrochloride
CID 23349763
trans-(1R,2R)-1-N-benzyl-2-N,2-N-diethylcyclohexane-1,2-diamine
CID 101206907
2-N-benzyl-1-N-methylcyclohexane-1,2-diamine
CID 149139761
(Z)-but-2-enedioic acid;trans-(1R,2R)-2-N-benzyl-1-N,1-N-dimethylcyclopentane-1,2-diamine
CID 70590961
1-N-benzyl-2-N-[(4-methylphenyl)methyl]cyclohexane-1,2-diamine
CID 71501767
(1R)-2-(benzylamino)cyclohexan-1-ol
CID 67149916
N-benzyl-2-ethylcyclohexan-1-amine
CID 43434056
2-N-benzyl-2-N-methyl-1-N-propylcyclooctane-1,2-diamine
CID 63466024
cis-(1S,2R)-2-(benzylamino)cyclooctan-1-ol
CID 129411683
N-benzyl-2-chlorocyclohexan-1-amine
CID 65025438
2-N-methyl-2-N-(2-phenylethyl)-1-N-propylcyclohexane-1,2-diamine
CID 65488170
1-N-methyl-1-N-(2-phenylethyl)-2-N-propylcycloheptane-1,2-diamine
CID 65485884

Frequently Asked Questions

What is the IUPAC name of 1-N-benzyl-2-N-(3-ethenyl-4-methylphenyl)-2-N-methylcyclohexane-1,2-diamine?
The IUPAC name of 1-N-benzyl-2-N-(3-ethenyl-4-methylphenyl)-2-N-methylcyclohexane-1,2-diamine (CID 170071575) is 1-N-benzyl-2-N-(3-ethenyl-4-methylphenyl)-2-N-methylcyclohexane-1,2-diamine.
What is the SMILES notation for 1-N-benzyl-2-N-(3-ethenyl-4-methylphenyl)-2-N-methylcyclohexane-1,2-diamine?
The canonical SMILES for 1-N-benzyl-2-N-(3-ethenyl-4-methylphenyl)-2-N-methylcyclohexane-1,2-diamine is C=Cc1cc(N(C)C2CCCCC2NCc2ccccc2)ccc1C.
What is the InChIKey of 1-N-benzyl-2-N-(3-ethenyl-4-methylphenyl)-2-N-methylcyclohexane-1,2-diamine?
The InChIKey is KFFCYGQKCJBEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2/c1-4-20-16-21(15-14-18(20)2)25(3)23-13-9-8-12-22(23)24-17-19-10-6-5-7-11-19/h4-7,10-11,14-16,22-24H,1,8-9,12-13,17H2,2-3H3.
What are the key properties of 1-N-benzyl-2-N-(3-ethenyl-4-methylphenyl)-2-N-methylcyclohexane-1,2-diamine?
1-N-benzyl-2-N-(3-ethenyl-4-methylphenyl)-2-N-methylcyclohexane-1,2-diamine has a molecular weight of 334.51 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-benzyl-2-N-(3-ethenyl-4-methylphenyl)-2-N-methylcyclohexane-1,2-diamine is sourced from PubChem (CID 170071575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).