1,2-dibenzyl-4-methylcyclohexane-1,4-diamine

C21H28N2 — CID 137351962

IUPAC1,2-dibenzyl-4-methylcyclohexane-1,4-diamine
SMILESCC1(N)CCC(N)(Cc2ccccc2)C(Cc2ccccc2)C1
InChIInChI=1S/C21H28N2/c1-20(22)12-13-21(23,15-18-10-6-3-7-11-18)19(16-20)14-17-8-4-2-5-9-17/h2-11,19H,12-16,22-23H2,1H3
InChIKeyHVHJIJBIKALNMX-UHFFFAOYSA-N
MW308.47 g/mol
LogP3.69
Rot. Bonds4

About 1,2-dibenzyl-4-methylcyclohexane-1,4-diamine

1,2-dibenzyl-4-methylcyclohexane-1,4-diamine (PubChem CID 137351962) has the molecular formula C21H28N2 and a molecular weight of 308.47 g/mol. Its IUPAC name is 1,2-dibenzyl-4-methylcyclohexane-1,4-diamine.

Molecular Properties

Compound Name1,2-dibenzyl-4-methylcyclohexane-1,4-diamine
PubChem CID137351962
Molecular FormulaC21H28N2
Molecular Weight308.47 g/mol
Exact Mass308.23
IUPAC Name1,2-dibenzyl-4-methylcyclohexane-1,4-diamine
SMILESCC1(N)CCC(N)(Cc2ccccc2)C(Cc2ccccc2)C1
InChIInChI=1S/C21H28N2/c1-20(22)12-13-21(23,15-18-10-6-3-7-11-18)19(16-20)14-17-8-4-2-5-9-17/h2-11,19H,12-16,22-23H2,1H3
InChIKeyHVHJIJBIKALNMX-UHFFFAOYSA-N
XLogP3.69
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[(1S,2R)-2-bromo-1-methylcyclopropyl]methylbenzene
CID 125475475
[(1S,2S)-2-bromo-1-methylcyclopropyl]methylbenzene
CID 125475476
1-benzyl-2-cyclopropylcyclopropan-1-amine
CID 84661114
cis-methyl (1R,2R)-1-amino-2-benzylcyclobutane-1-carboxylate
CID 129418563
(2-benzyl-1-tert-butylcyclopentyl)methylbenzene
CID 173322340
3-benzyl-N,3-dimethylcyclopentan-1-amine
CID 116538980
3-benzyl-3-methyloxiran-2-amine
CID 130712281
1-benzyl-2,2-dimethylcyclohexan-1-amine
CID 79836797
1-benzyl-2,2-dimethylcyclopentan-1-amine
CID 79857228
2-benzyl-4,4-dimethyloxolane
CID 102308399
4-benzyl-1-methylpiperidin-4-amine
CID 39065776
2-methyl-1-(2-phenylethyl)cyclopropan-1-amine
CID 79332321

Frequently Asked Questions

What is the IUPAC name of 1,2-dibenzyl-4-methylcyclohexane-1,4-diamine?
The IUPAC name of 1,2-dibenzyl-4-methylcyclohexane-1,4-diamine (CID 137351962) is 1,2-dibenzyl-4-methylcyclohexane-1,4-diamine.
What is the SMILES notation for 1,2-dibenzyl-4-methylcyclohexane-1,4-diamine?
The canonical SMILES for 1,2-dibenzyl-4-methylcyclohexane-1,4-diamine is CC1(N)CCC(N)(Cc2ccccc2)C(Cc2ccccc2)C1.
What is the InChIKey of 1,2-dibenzyl-4-methylcyclohexane-1,4-diamine?
The InChIKey is HVHJIJBIKALNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2/c1-20(22)12-13-21(23,15-18-10-6-3-7-11-18)19(16-20)14-17-8-4-2-5-9-17/h2-11,19H,12-16,22-23H2,1H3.
What are the key properties of 1,2-dibenzyl-4-methylcyclohexane-1,4-diamine?
1,2-dibenzyl-4-methylcyclohexane-1,4-diamine has a molecular weight of 308.47 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dibenzyl-4-methylcyclohexane-1,4-diamine is sourced from PubChem (CID 137351962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).