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

C15H17ClN2 — CID 54944572

IUPAC2-chloro-1-N-(3-phenylpropyl)benzene-1,4-diamine
SMILESNc1ccc(NCCCc2ccccc2)c(Cl)c1
InChIInChI=1S/C15H17ClN2/c16-14-11-13(17)8-9-15(14)18-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11,18H,4,7,10,17H2
InChIKeyUSXVVXYMYYDVSE-UHFFFAOYSA-N
MW260.77 g/mol
LogP3.97
Rot. Bonds5

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

2-chloro-1-N-(3-phenylpropyl)benzene-1,4-diamine (PubChem CID 54944572) has the molecular formula C15H17ClN2 and a molecular weight of 260.77 g/mol. Its IUPAC name is 2-chloro-1-N-(3-phenylpropyl)benzene-1,4-diamine.

Molecular Properties

Compound Name2-chloro-1-N-(3-phenylpropyl)benzene-1,4-diamine
PubChem CID54944572
Molecular FormulaC15H17ClN2
Molecular Weight260.77 g/mol
Exact Mass260.11
IUPAC Name2-chloro-1-N-(3-phenylpropyl)benzene-1,4-diamine
SMILESNc1ccc(NCCCc2ccccc2)c(Cl)c1
InChIInChI=1S/C15H17ClN2/c16-14-11-13(17)8-9-15(14)18-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11,18H,4,7,10,17H2
InChIKeyUSXVVXYMYYDVSE-UHFFFAOYSA-N
XLogP3.97
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.77
LogP ≤ 53.97
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'}

Analyze 2-chloro-1-N-(3-phenylpropyl)benzene-1,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-fluoro-1-N-(3-phenylpropyl)benzene-1,4-diamine
CID 54931336
1-N-butyl-2-chlorobenzene-1,4-diamine
CID 20565180
2,5-dichloro-N-(3-phenylpropyl)aniline
CID 29049060
3-chloro-N-(3-phenylpropyl)pyridin-4-amine
CID 79770520
2-chloro-1-N-(2-pyridin-3-ylethyl)benzene-1,4-diamine
CID 55026530
2-chloro-1-N-propylbenzene-1,4-diamine
CID 28902196
2-chloro-1-N-[2-(2-fluorophenyl)ethyl]benzene-1,4-diamine
CID 28903455
5-amino-3-chloro-2-(3-phenylpropylamino)benzamide
CID 107194330
1-N-[4-[3-[4-(4-amino-2-chloroanilino)phenyl]propyl]phenyl]-2-chlorobenzene-1,4-diamine
CID 90006139
2-chloro-1-N-[2-(2-methoxyphenyl)ethyl]benzene-1,4-diamine
CID 106259764
2-chloro-6-(3-phenylpropylamino)benzenecarbothioamide
CID 62495977
2,3-dichloro-N-(4-phenylbutyl)aniline
CID 114333166

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-N-(3-phenylpropyl)benzene-1,4-diamine?
The IUPAC name of 2-chloro-1-N-(3-phenylpropyl)benzene-1,4-diamine (CID 54944572) is 2-chloro-1-N-(3-phenylpropyl)benzene-1,4-diamine.
What is the SMILES notation for 2-chloro-1-N-(3-phenylpropyl)benzene-1,4-diamine?
The canonical SMILES for 2-chloro-1-N-(3-phenylpropyl)benzene-1,4-diamine is Nc1ccc(NCCCc2ccccc2)c(Cl)c1.
What is the InChIKey of 2-chloro-1-N-(3-phenylpropyl)benzene-1,4-diamine?
The InChIKey is USXVVXYMYYDVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2/c16-14-11-13(17)8-9-15(14)18-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11,18H,4,7,10,17H2.
What are the key properties of 2-chloro-1-N-(3-phenylpropyl)benzene-1,4-diamine?
2-chloro-1-N-(3-phenylpropyl)benzene-1,4-diamine has a molecular weight of 260.77 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-N-(3-phenylpropyl)benzene-1,4-diamine is sourced from PubChem (CID 54944572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).