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

C16H20N2 — CID 54931234

IUPAC2-methyl-4-N-(3-phenylpropyl)benzene-1,4-diamine
SMILESCc1cc(NCCCc2ccccc2)ccc1N
InChIInChI=1S/C16H20N2/c1-13-12-15(9-10-16(13)17)18-11-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-10,12,18H,5,8,11,17H2,1H3
InChIKeyPHZUYGQXCYYACF-UHFFFAOYSA-N
MW240.35 g/mol
LogP3.62
Rot. Bonds5

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

2-methyl-4-N-(3-phenylpropyl)benzene-1,4-diamine (PubChem CID 54931234) has the molecular formula C16H20N2 and a molecular weight of 240.35 g/mol. Its IUPAC name is 2-methyl-4-N-(3-phenylpropyl)benzene-1,4-diamine.

Molecular Properties

Compound Name2-methyl-4-N-(3-phenylpropyl)benzene-1,4-diamine
PubChem CID54931234
Molecular FormulaC16H20N2
Molecular Weight240.35 g/mol
Exact Mass240.16
IUPAC Name2-methyl-4-N-(3-phenylpropyl)benzene-1,4-diamine
SMILESCc1cc(NCCCc2ccccc2)ccc1N
InChIInChI=1S/C16H20N2/c1-13-12-15(9-10-16(13)17)18-11-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-10,12,18H,5,8,11,17H2,1H3
InChIKeyPHZUYGQXCYYACF-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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Related Compounds

4-N-[3-(4-amino-3-methylanilino)propyl]-2-methylbenzene-1,4-diamine
CID 58611253
3-bromo-4-methyl-N-(4-phenylbutyl)aniline
CID 114333358
2-amino-5-(3-phenylpropylamino)benzonitrile
CID 115499167
2-methyl-4-N-[6-(methylamino)hexyl]benzene-1,4-diamine
CID 163790181
2-methyl-4-N-(2-pyridin-4-ylethyl)benzene-1,4-diamine
CID 23104838
4-N-[2-(4-chlorophenyl)ethyl]-2-methylbenzene-1,4-diamine
CID 61380702
4-N-[2-[2-(4-amino-3-methylanilino)ethylamino]ethyl]-2-methylbenzene-1,4-diamine
CID 69450838
2-methyl-4-N-(4-methylpentyl)benzene-1,4-diamine
CID 63004629
6-methyl-2-N-(3-phenylpropyl)pyridine-2,3-diamine
CID 81133138
4-ethyl-3-methyl-N-(2-phenylethyl)aniline
CID 114250118
5-bromo-2-methyl-N-(3-phenylpropyl)aniline
CID 43729393
3-N-(5-phenylpentyl)benzene-1,3-diamine
CID 59708329

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-N-(3-phenylpropyl)benzene-1,4-diamine?
The IUPAC name of 2-methyl-4-N-(3-phenylpropyl)benzene-1,4-diamine (CID 54931234) is 2-methyl-4-N-(3-phenylpropyl)benzene-1,4-diamine.
What is the SMILES notation for 2-methyl-4-N-(3-phenylpropyl)benzene-1,4-diamine?
The canonical SMILES for 2-methyl-4-N-(3-phenylpropyl)benzene-1,4-diamine is Cc1cc(NCCCc2ccccc2)ccc1N.
What is the InChIKey of 2-methyl-4-N-(3-phenylpropyl)benzene-1,4-diamine?
The InChIKey is PHZUYGQXCYYACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2/c1-13-12-15(9-10-16(13)17)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 2-methyl-4-N-(3-phenylpropyl)benzene-1,4-diamine?
2-methyl-4-N-(3-phenylpropyl)benzene-1,4-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 2-methyl-4-N-(3-phenylpropyl)benzene-1,4-diamine is sourced from PubChem (CID 54931234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).