1-N-(4-methylpentyl)-3-phenylbenzene-1,2-diamine

C18H24N2 — CID 69128828

IUPAC1-N-(4-methylpentyl)-3-phenylbenzene-1,2-diamine
SMILESCC(C)CCCNc1cccc(-c2ccccc2)c1N
InChIInChI=1S/C18H24N2/c1-14(2)8-7-13-20-17-12-6-11-16(18(17)19)15-9-4-3-5-10-15/h3-6,9-12,14,20H,7-8,13,19H2,1-2H3
InChIKeyLAQLUCUYDLPTQY-UHFFFAOYSA-N
MW268.40 g/mol
LogP4.78
Rot. Bonds6

About 1-N-(4-methylpentyl)-3-phenylbenzene-1,2-diamine

1-N-(4-methylpentyl)-3-phenylbenzene-1,2-diamine (PubChem CID 69128828) has the molecular formula C18H24N2 and a molecular weight of 268.40 g/mol. Its IUPAC name is 1-N-(4-methylpentyl)-3-phenylbenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(4-methylpentyl)-3-phenylbenzene-1,2-diamine
PubChem CID69128828
Molecular FormulaC18H24N2
Molecular Weight268.40 g/mol
Exact Mass268.19
IUPAC Name1-N-(4-methylpentyl)-3-phenylbenzene-1,2-diamine
SMILESCC(C)CCCNc1cccc(-c2ccccc2)c1N
InChIInChI=1S/C18H24N2/c1-14(2)8-7-13-20-17-12-6-11-16(18(17)19)15-9-4-3-5-10-15/h3-6,9-12,14,20H,7-8,13,19H2,1-2H3
InChIKeyLAQLUCUYDLPTQY-UHFFFAOYSA-N
XLogP4.78
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N-(4-methylpentyl)-3-phenylbenzene-1,2-diamine?
The IUPAC name of 1-N-(4-methylpentyl)-3-phenylbenzene-1,2-diamine (CID 69128828) is 1-N-(4-methylpentyl)-3-phenylbenzene-1,2-diamine.
What is the SMILES notation for 1-N-(4-methylpentyl)-3-phenylbenzene-1,2-diamine?
The canonical SMILES for 1-N-(4-methylpentyl)-3-phenylbenzene-1,2-diamine is CC(C)CCCNc1cccc(-c2ccccc2)c1N.
What is the InChIKey of 1-N-(4-methylpentyl)-3-phenylbenzene-1,2-diamine?
The InChIKey is LAQLUCUYDLPTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2/c1-14(2)8-7-13-20-17-12-6-11-16(18(17)19)15-9-4-3-5-10-15/h3-6,9-12,14,20H,7-8,13,19H2,1-2H3.
What are the key properties of 1-N-(4-methylpentyl)-3-phenylbenzene-1,2-diamine?
1-N-(4-methylpentyl)-3-phenylbenzene-1,2-diamine has a molecular weight of 268.40 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(4-methylpentyl)-3-phenylbenzene-1,2-diamine is sourced from PubChem (CID 69128828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).