3-chloro-2-(pyrrolidin-1-yl)aniline

• ChemBase ID: 31328
• Molecular Formular: C10H13ClN2
• Molecular Mass: 196.67662
• Monoisotopic Mass: 196.07672611
• SMILES: c1(N2CCCC2)c(N)cccc1Cl
• Canonical SMILES: Nc1cccc(c1N1CCCC1)Cl
• InChI: InChI=1S/C10H13ClN2/c11-8-4-3-5-9(12)10(8)13-6-1-2-7-13/h3-5H,1-2,6-7,12H2
• InChIKey: AURSQVBYAKAFDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-(pyrrolidin-1-yl)aniline
• IUPAC Traditional name: 3-chloro-2-(pyrrolidin-1-yl)aniline
• Synonyms: 3-chloro-2-(pyrrolidin-1-yl)aniline; (3-chloro-2-pyrrolidin-1-ylphenyl)amine; 3-Chloro-2-pyrrolidin-1-yl-phenylamine; 3-Chloro-2-pyrrolidin-1-ylaniline

Database IDs

• CAS Number: 58785-05-0
• MDL Number: MFCD04971007
• PubChem SID: 160994635
• PubChem CID: 952389

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.25906
• LogD (pH = 7.4): 2.262166
• Log P: 2.2622058
• Molar Refractivity: 57.5328 cm^3
• Polarizability: 21.112185 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false