4-benzyl-1-N,3-N-dicyclohexyl-2-methylbenzene-1,3-diamine

C26H36N2 — CID 70996439

IUPAC4-benzyl-1-N,3-N-dicyclohexyl-2-methylbenzene-1,3-diamine
SMILESCc1c(NC2CCCCC2)ccc(Cc2ccccc2)c1NC1CCCCC1
InChIInChI=1S/C26H36N2/c1-20-25(27-23-13-7-3-8-14-23)18-17-22(19-21-11-5-2-6-12-21)26(20)28-24-15-9-4-10-16-24/h2,5-6,11-12,17-18,23-24,27-28H,3-4,7-10,13-16,19H2,1H3
InChIKeyMXQSXRNMQOWCBZ-UHFFFAOYSA-N
MW376.59 g/mol
LogP7.08
Rot. Bonds6

About 4-benzyl-1-N,3-N-dicyclohexyl-2-methylbenzene-1,3-diamine

4-benzyl-1-N,3-N-dicyclohexyl-2-methylbenzene-1,3-diamine (PubChem CID 70996439) has the molecular formula C26H36N2 and a molecular weight of 376.59 g/mol. Its IUPAC name is 4-benzyl-1-N,3-N-dicyclohexyl-2-methylbenzene-1,3-diamine.

Molecular Properties

Compound Name4-benzyl-1-N,3-N-dicyclohexyl-2-methylbenzene-1,3-diamine
PubChem CID70996439
Molecular FormulaC26H36N2
Molecular Weight376.59 g/mol
Exact Mass376.29
IUPAC Name4-benzyl-1-N,3-N-dicyclohexyl-2-methylbenzene-1,3-diamine
SMILESCc1c(NC2CCCCC2)ccc(Cc2ccccc2)c1NC1CCCCC1
InChIInChI=1S/C26H36N2/c1-20-25(27-23-13-7-3-8-14-23)18-17-22(19-21-11-5-2-6-12-21)26(20)28-24-15-9-4-10-16-24/h2,5-6,11-12,17-18,23-24,27-28H,3-4,7-10,13-16,19H2,1H3
InChIKeyMXQSXRNMQOWCBZ-UHFFFAOYSA-N
XLogP7.08
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.59
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-N,3-N-dicyclohexyl-2-methylbenzene-1,3-diamine?
The IUPAC name of 4-benzyl-1-N,3-N-dicyclohexyl-2-methylbenzene-1,3-diamine (CID 70996439) is 4-benzyl-1-N,3-N-dicyclohexyl-2-methylbenzene-1,3-diamine.
What is the SMILES notation for 4-benzyl-1-N,3-N-dicyclohexyl-2-methylbenzene-1,3-diamine?
The canonical SMILES for 4-benzyl-1-N,3-N-dicyclohexyl-2-methylbenzene-1,3-diamine is Cc1c(NC2CCCCC2)ccc(Cc2ccccc2)c1NC1CCCCC1.
What is the InChIKey of 4-benzyl-1-N,3-N-dicyclohexyl-2-methylbenzene-1,3-diamine?
The InChIKey is MXQSXRNMQOWCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2/c1-20-25(27-23-13-7-3-8-14-23)18-17-22(19-21-11-5-2-6-12-21)26(20)28-24-15-9-4-10-16-24/h2,5-6,11-12,17-18,23-24,27-28H,3-4,7-10,13-16,19H2,1H3.
What are the key properties of 4-benzyl-1-N,3-N-dicyclohexyl-2-methylbenzene-1,3-diamine?
4-benzyl-1-N,3-N-dicyclohexyl-2-methylbenzene-1,3-diamine has a molecular weight of 376.59 g/mol, XLogP of 7.08, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-N,3-N-dicyclohexyl-2-methylbenzene-1,3-diamine is sourced from PubChem (CID 70996439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).