1-(3,4-dichlorophenyl)pyrrolidin-3-amine

• ChemBase ID: 247839
• Molecular Formular: C10H12Cl2N2
• Molecular Mass: 231.12168
• Monoisotopic Mass: 230.03775375
• SMILES: N1(c2cc(c(cc2)Cl)Cl)CC(CC1)N
• Canonical SMILES: NC1CCN(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C10H12Cl2N2/c11-9-2-1-8(5-10(9)12)14-4-3-7(13)6-14/h1-2,5,7H,3-4,6,13H2
• InChIKey: JVTFJIMHNCNHEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dichlorophenyl)pyrrolidin-3-amine
• IUPAC Traditional name: 1-(3,4-dichlorophenyl)pyrrolidin-3-amine
• Synonyms: 1-(3,4-dichlorophenyl)pyrrolidin-3-amine

Database IDs

• MDL Number: MFCD12164694
• PubChem SID: 164303749
• PubChem CID: 59657925

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.571147
• LogD (pH = 7.4): 0.10579057
• Log P: 2.440597
• Molar Refractivity: 60.6126 cm^3
• Polarizability: 23.396523 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.702

Product Information

• Purity: 95%