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

C13H14ClN3 — CID 43524029

IUPAC3-chloro-2-N-(1-pyridin-4-ylethyl)benzene-1,2-diamine
SMILESCC(Nc1c(N)cccc1Cl)c1ccncc1
InChIInChI=1S/C13H14ClN3/c1-9(10-5-7-16-8-6-10)17-13-11(14)3-2-4-12(13)15/h2-9,17H,15H2,1H3
InChIKeyOSALTRDMPFYGDZ-UHFFFAOYSA-N
MW247.73 g/mol
LogP3.49
Rot. Bonds3

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

3-chloro-2-N-(1-pyridin-4-ylethyl)benzene-1,2-diamine (PubChem CID 43524029) has the molecular formula C13H14ClN3 and a molecular weight of 247.73 g/mol. Its IUPAC name is 3-chloro-2-N-(1-pyridin-4-ylethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name3-chloro-2-N-(1-pyridin-4-ylethyl)benzene-1,2-diamine
PubChem CID43524029
Molecular FormulaC13H14ClN3
Molecular Weight247.73 g/mol
Exact Mass247.09
IUPAC Name3-chloro-2-N-(1-pyridin-4-ylethyl)benzene-1,2-diamine
SMILESCC(Nc1c(N)cccc1Cl)c1ccncc1
InChIInChI=1S/C13H14ClN3/c1-9(10-5-7-16-8-6-10)17-13-11(14)3-2-4-12(13)15/h2-9,17H,15H2,1H3
InChIKeyOSALTRDMPFYGDZ-UHFFFAOYSA-N
XLogP3.49
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.73
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-chloro-2-N-(1-pyridin-4-ylethyl)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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-N-(1-pyridin-4-ylethyl)benzene-1,2-diamine?
The IUPAC name of 3-chloro-2-N-(1-pyridin-4-ylethyl)benzene-1,2-diamine (CID 43524029) is 3-chloro-2-N-(1-pyridin-4-ylethyl)benzene-1,2-diamine.
What is the SMILES notation for 3-chloro-2-N-(1-pyridin-4-ylethyl)benzene-1,2-diamine?
The canonical SMILES for 3-chloro-2-N-(1-pyridin-4-ylethyl)benzene-1,2-diamine is CC(Nc1c(N)cccc1Cl)c1ccncc1.
What is the InChIKey of 3-chloro-2-N-(1-pyridin-4-ylethyl)benzene-1,2-diamine?
The InChIKey is OSALTRDMPFYGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3/c1-9(10-5-7-16-8-6-10)17-13-11(14)3-2-4-12(13)15/h2-9,17H,15H2,1H3.
What are the key properties of 3-chloro-2-N-(1-pyridin-4-ylethyl)benzene-1,2-diamine?
3-chloro-2-N-(1-pyridin-4-ylethyl)benzene-1,2-diamine has a molecular weight of 247.73 g/mol, XLogP of 3.49, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-N-(1-pyridin-4-ylethyl)benzene-1,2-diamine is sourced from PubChem (CID 43524029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).