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

C13H14ClN3 — CID 43524369

IUPAC4-chloro-1-N-(1-pyridin-2-ylethyl)benzene-1,2-diamine
SMILESCC(Nc1ccc(Cl)cc1N)c1ccccn1
InChIInChI=1S/C13H14ClN3/c1-9(12-4-2-3-7-16-12)17-13-6-5-10(14)8-11(13)15/h2-9,17H,15H2,1H3
InChIKeyAJPDVAHOMXFYQP-UHFFFAOYSA-N
MW247.73 g/mol
LogP3.49
Rot. Bonds3

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

4-chloro-1-N-(1-pyridin-2-ylethyl)benzene-1,2-diamine (PubChem CID 43524369) has the molecular formula C13H14ClN3 and a molecular weight of 247.73 g/mol. Its IUPAC name is 4-chloro-1-N-(1-pyridin-2-ylethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-chloro-1-N-(1-pyridin-2-ylethyl)benzene-1,2-diamine
PubChem CID43524369
Molecular FormulaC13H14ClN3
Molecular Weight247.73 g/mol
Exact Mass247.09
IUPAC Name4-chloro-1-N-(1-pyridin-2-ylethyl)benzene-1,2-diamine
SMILESCC(Nc1ccc(Cl)cc1N)c1ccccn1
InChIInChI=1S/C13H14ClN3/c1-9(12-4-2-3-7-16-12)17-13-6-5-10(14)8-11(13)15/h2-9,17H,15H2,1H3
InChIKeyAJPDVAHOMXFYQP-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'}

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Related Compounds

4-methyl-1-N-(1-pyridin-2-ylethyl)benzene-1,2-diamine
CID 43524351
4-chloro-1-N,1-N-dimethyl-2-N-(1-pyridin-2-ylethyl)benzene-1,2-diamine
CID 43741094
4-chloro-N-(1-pyridin-2-ylethyl)aniline
CID 43194293
2-amino-4-chloro-N-[(1R)-1-pyridin-2-ylethyl]benzamide
CID 81406870
2-chloro-N-(1-pyridin-2-ylethyl)pyridin-3-amine
CID 43689899
5-chloro-2-propoxy-N-(1-pyridin-2-ylethyl)aniline
CID 60934913
3-chloro-4-fluoro-N-(1-pyridin-2-ylethyl)aniline
CID 43119234
3-chloro-4-(1-pyridin-2-ylethylamino)benzoic acid
CID 63086633
3-chloro-5-fluoro-N-(1-pyridin-2-ylethyl)aniline
CID 113347242
4-chloro-2,5-dimethoxy-N-(1-pyridin-2-ylethyl)aniline
CID 43192168
2,5-dimethyl-N-(1-pyridin-2-ylethyl)aniline
CID 43196549
4-bromo-2,5-difluoro-N-(1-pyridin-2-ylethyl)aniline
CID 107609858

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-N-(1-pyridin-2-ylethyl)benzene-1,2-diamine?
The IUPAC name of 4-chloro-1-N-(1-pyridin-2-ylethyl)benzene-1,2-diamine (CID 43524369) is 4-chloro-1-N-(1-pyridin-2-ylethyl)benzene-1,2-diamine.
What is the SMILES notation for 4-chloro-1-N-(1-pyridin-2-ylethyl)benzene-1,2-diamine?
The canonical SMILES for 4-chloro-1-N-(1-pyridin-2-ylethyl)benzene-1,2-diamine is CC(Nc1ccc(Cl)cc1N)c1ccccn1.
What is the InChIKey of 4-chloro-1-N-(1-pyridin-2-ylethyl)benzene-1,2-diamine?
The InChIKey is AJPDVAHOMXFYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3/c1-9(12-4-2-3-7-16-12)17-13-6-5-10(14)8-11(13)15/h2-9,17H,15H2,1H3.
What are the key properties of 4-chloro-1-N-(1-pyridin-2-ylethyl)benzene-1,2-diamine?
4-chloro-1-N-(1-pyridin-2-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 4-chloro-1-N-(1-pyridin-2-ylethyl)benzene-1,2-diamine is sourced from PubChem (CID 43524369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).