N-(4-chlorophenyl)pyrrolidin-3-amine

• ChemBase ID: 36238
• Molecular Formular: C10H13ClN2
• Molecular Mass: 196.67662
• Monoisotopic Mass: 196.07672611
• SMILES: N1CCC(Nc2ccc(Cl)cc2)C1
• Canonical SMILES: Clc1ccc(cc1)NC1CNCC1
• InChI: InChI=1S/C10H13ClN2/c11-8-1-3-9(4-2-8)13-10-5-6-12-7-10/h1-4,10,12-13H,5-7H2
• InChIKey: PSFRLEXMICVMCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chlorophenyl)pyrrolidin-3-amine
• IUPAC Traditional name: N-(4-chlorophenyl)pyrrolidin-3-amine
• Synonyms: N-(4-Chlorophenyl)pyrrolidin-3-amine

Database IDs

• MDL Number: MFCD06740351
• PubChem SID: 160999545
• PubChem CID: 13606208

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.600099
• LogD (pH = 7.4): -1.2099701
• Log P: 1.633867
• Molar Refractivity: 56.3476 cm^3
• Polarizability: 21.480099 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false