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

C15H17ClN2 — CID 29067664

IUPAC4-chloro-1-N-(3-propan-2-ylphenyl)benzene-1,2-diamine
SMILESCC(C)c1cccc(Nc2ccc(Cl)cc2N)c1
InChIInChI=1S/C15H17ClN2/c1-10(2)11-4-3-5-13(8-11)18-15-7-6-12(16)9-14(15)17/h3-10,18H,17H2,1-2H3
InChIKeyNPOWBRMILKFONG-UHFFFAOYSA-N
MW260.77 g/mol
LogP4.79
Rot. Bonds3

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

4-chloro-1-N-(3-propan-2-ylphenyl)benzene-1,2-diamine (PubChem CID 29067664) has the molecular formula C15H17ClN2 and a molecular weight of 260.77 g/mol. Its IUPAC name is 4-chloro-1-N-(3-propan-2-ylphenyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-chloro-1-N-(3-propan-2-ylphenyl)benzene-1,2-diamine
PubChem CID29067664
Molecular FormulaC15H17ClN2
Molecular Weight260.77 g/mol
Exact Mass260.11
IUPAC Name4-chloro-1-N-(3-propan-2-ylphenyl)benzene-1,2-diamine
SMILESCC(C)c1cccc(Nc2ccc(Cl)cc2N)c1
InChIInChI=1S/C15H17ClN2/c1-10(2)11-4-3-5-13(8-11)18-15-7-6-12(16)9-14(15)17/h3-10,18H,17H2,1-2H3
InChIKeyNPOWBRMILKFONG-UHFFFAOYSA-N
XLogP4.79
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.77
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-chloro-1-N-(3-propan-2-ylphenyl)benzene-1,2-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

4-chloro-1-N-(3-methylphenyl)benzene-1,2-diamine
CID 29067463
4-bromo-2-N-(3-propan-2-ylphenyl)benzene-1,2-diamine
CID 65343158
6-chloro-2-N-(3-propan-2-ylphenyl)pyridine-2,3-diamine
CID 113316745
6-chloro-N-(3-propan-2-ylphenyl)-1,3-benzothiazol-2-amine
CID 79528250
3,5-dichloro-6-N-(3-propan-2-ylphenyl)pyridine-2,6-diamine
CID 102754630
4-chloro-1-N-(3,4,5-trifluorophenyl)benzene-1,2-diamine
CID 62808962
4-chloro-1-N-(4-fluorophenyl)benzene-1,2-diamine
CID 43148758
4-chloro-1-N-pyridin-4-ylbenzene-1,2-diamine
CID 2815904
6-chloro-4-N-(3-propan-2-ylphenyl)pyrimidine-4,5-diamine
CID 60726133
N-[1-(2,5-dichlorophenyl)ethyl]-3-propan-2-ylaniline
CID 43098941
1-N-(3-chlorophenyl)-4-(trifluoromethyl)benzene-1,2-diamine
CID 29067186
1-bromo-3-propan-2-ylbenzene;methyl 3-amino-2,6-dichlorobenzoate;methyl 2,6-dichloro-3-(3-propan-2-ylanilino)benzoate
CID 167547557

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-N-(3-propan-2-ylphenyl)benzene-1,2-diamine?
The IUPAC name of 4-chloro-1-N-(3-propan-2-ylphenyl)benzene-1,2-diamine (CID 29067664) is 4-chloro-1-N-(3-propan-2-ylphenyl)benzene-1,2-diamine.
What is the SMILES notation for 4-chloro-1-N-(3-propan-2-ylphenyl)benzene-1,2-diamine?
The canonical SMILES for 4-chloro-1-N-(3-propan-2-ylphenyl)benzene-1,2-diamine is CC(C)c1cccc(Nc2ccc(Cl)cc2N)c1.
What is the InChIKey of 4-chloro-1-N-(3-propan-2-ylphenyl)benzene-1,2-diamine?
The InChIKey is NPOWBRMILKFONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2/c1-10(2)11-4-3-5-13(8-11)18-15-7-6-12(16)9-14(15)17/h3-10,18H,17H2,1-2H3.
What are the key properties of 4-chloro-1-N-(3-propan-2-ylphenyl)benzene-1,2-diamine?
4-chloro-1-N-(3-propan-2-ylphenyl)benzene-1,2-diamine has a molecular weight of 260.77 g/mol, XLogP of 4.79, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-N-(3-propan-2-ylphenyl)benzene-1,2-diamine is sourced from PubChem (CID 29067664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).