4-methyl-1-N-(3-phenylpropyl)benzene-1,2-diamine

C16H20N2 — CID 16760588

IUPAC4-methyl-1-N-(3-phenylpropyl)benzene-1,2-diamine
SMILESCc1ccc(NCCCc2ccccc2)c(N)c1
InChIInChI=1S/C16H20N2/c1-13-9-10-16(15(17)12-13)18-11-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-10,12,18H,5,8,11,17H2,1H3
InChIKeyYMFNPBSZFWXMAD-UHFFFAOYSA-N
MW240.35 g/mol
LogP3.62
Rot. Bonds5

About 4-methyl-1-N-(3-phenylpropyl)benzene-1,2-diamine

4-methyl-1-N-(3-phenylpropyl)benzene-1,2-diamine (PubChem CID 16760588) has the molecular formula C16H20N2 and a molecular weight of 240.35 g/mol. Its IUPAC name is 4-methyl-1-N-(3-phenylpropyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-methyl-1-N-(3-phenylpropyl)benzene-1,2-diamine
PubChem CID16760588
Molecular FormulaC16H20N2
Molecular Weight240.35 g/mol
Exact Mass240.16
IUPAC Name4-methyl-1-N-(3-phenylpropyl)benzene-1,2-diamine
SMILESCc1ccc(NCCCc2ccccc2)c(N)c1
InChIInChI=1S/C16H20N2/c1-13-9-10-16(15(17)12-13)18-11-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-10,12,18H,5,8,11,17H2,1H3
InChIKeyYMFNPBSZFWXMAD-UHFFFAOYSA-N
XLogP3.62
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 53.62
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 4-methyl-1-N-(3-phenylpropyl)benzene-1,2-diamine?
The IUPAC name of 4-methyl-1-N-(3-phenylpropyl)benzene-1,2-diamine (CID 16760588) is 4-methyl-1-N-(3-phenylpropyl)benzene-1,2-diamine.
What is the SMILES notation for 4-methyl-1-N-(3-phenylpropyl)benzene-1,2-diamine?
The canonical SMILES for 4-methyl-1-N-(3-phenylpropyl)benzene-1,2-diamine is Cc1ccc(NCCCc2ccccc2)c(N)c1.
What is the InChIKey of 4-methyl-1-N-(3-phenylpropyl)benzene-1,2-diamine?
The InChIKey is YMFNPBSZFWXMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2/c1-13-9-10-16(15(17)12-13)18-11-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-10,12,18H,5,8,11,17H2,1H3.
What are the key properties of 4-methyl-1-N-(3-phenylpropyl)benzene-1,2-diamine?
4-methyl-1-N-(3-phenylpropyl)benzene-1,2-diamine has a molecular weight of 240.35 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-N-(3-phenylpropyl)benzene-1,2-diamine is sourced from PubChem (CID 16760588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).