3-chloro-1-N-[2-(dimethylamino)phenyl]benzene-1,2-diamine

C14H16ClN3 — CID 106759458

IUPAC3-chloro-1-N-[2-(dimethylamino)phenyl]benzene-1,2-diamine
SMILESCN(C)c1ccccc1Nc1cccc(Cl)c1N
InChIInChI=1S/C14H16ClN3/c1-18(2)13-9-4-3-7-11(13)17-12-8-5-6-10(15)14(12)16/h3-9,17H,16H2,1-2H3
InChIKeyGGPGORUDCWLRBP-UHFFFAOYSA-N
MW261.76 g/mol
LogP3.73
Rot. Bonds3

About 3-chloro-1-N-[2-(dimethylamino)phenyl]benzene-1,2-diamine

3-chloro-1-N-[2-(dimethylamino)phenyl]benzene-1,2-diamine (PubChem CID 106759458) has the molecular formula C14H16ClN3 and a molecular weight of 261.76 g/mol. Its IUPAC name is 3-chloro-1-N-[2-(dimethylamino)phenyl]benzene-1,2-diamine.

Molecular Properties

Compound Name3-chloro-1-N-[2-(dimethylamino)phenyl]benzene-1,2-diamine
PubChem CID106759458
Molecular FormulaC14H16ClN3
Molecular Weight261.76 g/mol
Exact Mass261.10
IUPAC Name3-chloro-1-N-[2-(dimethylamino)phenyl]benzene-1,2-diamine
SMILESCN(C)c1ccccc1Nc1cccc(Cl)c1N
InChIInChI=1S/C14H16ClN3/c1-18(2)13-9-4-3-7-11(13)17-12-8-5-6-10(15)14(12)16/h3-9,17H,16H2,1-2H3
InChIKeyGGPGORUDCWLRBP-UHFFFAOYSA-N
XLogP3.73
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.76
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-chloro-1-N-[2-(dimethylamino)phenyl]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

1-N-[2-(dimethylamino)phenyl]-3-methylbenzene-1,2-diamine
CID 114041371
2,6-dichloro-1-N-[2-(dimethylamino)phenyl]benzene-1,4-diamine
CID 106890898
1-N-[2-(dimethylamino)phenyl]-3-ethoxybenzene-1,2-diamine
CID 106759471
3-chloro-1-N-(2-iodophenyl)benzene-1,2-diamine
CID 104834035
3-chloro-1-N-(2,3-dimethylphenyl)benzene-1,2-diamine
CID 104834056
3-chloro-1-N-(4-chlorophenyl)benzene-1,2-diamine
CID 104834042
1-N-(2-bromo-3-chlorophenyl)-3-chlorobenzene-1,2-diamine
CID 103477400
1-N-(2,6-dimethylphenyl)-2-N,2-N-dimethylbenzene-1,2-diamine
CID 23597994
3-chloro-1-N-(2,4,5-trifluorophenyl)benzene-1,2-diamine
CID 104834471
1-N-[2-(dimethylamino)phenyl]-4-fluoro-5-methylbenzene-1,2-diamine
CID 106759459
3-chloro-1-N-[4-(dimethylamino)butan-2-yl]benzene-1,2-diamine
CID 104834299
1-N-tert-butyl-3-chlorobenzene-1,2-diamine
CID 68721117

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-N-[2-(dimethylamino)phenyl]benzene-1,2-diamine?
The IUPAC name of 3-chloro-1-N-[2-(dimethylamino)phenyl]benzene-1,2-diamine (CID 106759458) is 3-chloro-1-N-[2-(dimethylamino)phenyl]benzene-1,2-diamine.
What is the SMILES notation for 3-chloro-1-N-[2-(dimethylamino)phenyl]benzene-1,2-diamine?
The canonical SMILES for 3-chloro-1-N-[2-(dimethylamino)phenyl]benzene-1,2-diamine is CN(C)c1ccccc1Nc1cccc(Cl)c1N.
What is the InChIKey of 3-chloro-1-N-[2-(dimethylamino)phenyl]benzene-1,2-diamine?
The InChIKey is GGPGORUDCWLRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3/c1-18(2)13-9-4-3-7-11(13)17-12-8-5-6-10(15)14(12)16/h3-9,17H,16H2,1-2H3.
What are the key properties of 3-chloro-1-N-[2-(dimethylamino)phenyl]benzene-1,2-diamine?
3-chloro-1-N-[2-(dimethylamino)phenyl]benzene-1,2-diamine has a molecular weight of 261.76 g/mol, XLogP of 3.73, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-N-[2-(dimethylamino)phenyl]benzene-1,2-diamine is sourced from PubChem (CID 106759458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).