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

C13H14ClN3 — CID 55026530

IUPAC2-chloro-1-N-(2-pyridin-3-ylethyl)benzene-1,4-diamine
SMILESNc1ccc(NCCc2cccnc2)c(Cl)c1
InChIInChI=1S/C13H14ClN3/c14-12-8-11(15)3-4-13(12)17-7-5-10-2-1-6-16-9-10/h1-4,6,8-9,17H,5,7,15H2
InChIKeyMMZHLCIPYGZBKE-UHFFFAOYSA-N
MW247.73 g/mol
LogP2.97
Rot. Bonds4

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

2-chloro-1-N-(2-pyridin-3-ylethyl)benzene-1,4-diamine (PubChem CID 55026530) has the molecular formula C13H14ClN3 and a molecular weight of 247.73 g/mol. Its IUPAC name is 2-chloro-1-N-(2-pyridin-3-ylethyl)benzene-1,4-diamine.

Molecular Properties

Compound Name2-chloro-1-N-(2-pyridin-3-ylethyl)benzene-1,4-diamine
PubChem CID55026530
Molecular FormulaC13H14ClN3
Molecular Weight247.73 g/mol
Exact Mass247.09
IUPAC Name2-chloro-1-N-(2-pyridin-3-ylethyl)benzene-1,4-diamine
SMILESNc1ccc(NCCc2cccnc2)c(Cl)c1
InChIInChI=1S/C13H14ClN3/c14-12-8-11(15)3-4-13(12)17-7-5-10-2-1-6-16-9-10/h1-4,6,8-9,17H,5,7,15H2
InChIKeyMMZHLCIPYGZBKE-UHFFFAOYSA-N
XLogP2.97
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.73
LogP ≤ 52.97
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

2-chloro-4-methyl-N-(2-pyridin-3-ylethyl)aniline
CID 63265079
3-chloro-4-(2-pyridin-3-ylethylamino)benzenecarbothioamide
CID 63089105
2-chloro-4-nitro-N-(2-pyridin-3-ylethyl)aniline
CID 31408601
3,4-dichloro-N-(2-pyridin-3-ylethyl)aniline
CID 63265162
2-chloro-1-N-(3-phenylpropyl)benzene-1,4-diamine
CID 54944572
4-N-(2-pyridin-3-ylethyl)-1H-pyrazole-4,5-diamine
CID 82238157
2,4,5-trifluoro-N-(2-pyridin-3-ylethyl)aniline
CID 63265128
3-chloro-N-(2-pyridin-3-ylethyl)pyridin-2-amine
CID 60914274
3-chloro-4-fluoro-N-(2-pyridin-3-ylethyl)aniline
CID 83107487
4-bromo-2-fluoro-N-(2-pyridin-3-ylethyl)aniline
CID 55169012
4,6-dichloro-N-(2-pyridin-3-ylethyl)-1,3,5-triazin-2-amine
CID 58508229
2-iodo-N-(2-pyridin-3-ylethyl)aniline
CID 63264504

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-N-(2-pyridin-3-ylethyl)benzene-1,4-diamine?
The IUPAC name of 2-chloro-1-N-(2-pyridin-3-ylethyl)benzene-1,4-diamine (CID 55026530) is 2-chloro-1-N-(2-pyridin-3-ylethyl)benzene-1,4-diamine.
What is the SMILES notation for 2-chloro-1-N-(2-pyridin-3-ylethyl)benzene-1,4-diamine?
The canonical SMILES for 2-chloro-1-N-(2-pyridin-3-ylethyl)benzene-1,4-diamine is Nc1ccc(NCCc2cccnc2)c(Cl)c1.
What is the InChIKey of 2-chloro-1-N-(2-pyridin-3-ylethyl)benzene-1,4-diamine?
The InChIKey is MMZHLCIPYGZBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3/c14-12-8-11(15)3-4-13(12)17-7-5-10-2-1-6-16-9-10/h1-4,6,8-9,17H,5,7,15H2.
What are the key properties of 2-chloro-1-N-(2-pyridin-3-ylethyl)benzene-1,4-diamine?
2-chloro-1-N-(2-pyridin-3-ylethyl)benzene-1,4-diamine has a molecular weight of 247.73 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-N-(2-pyridin-3-ylethyl)benzene-1,4-diamine is sourced from PubChem (CID 55026530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).