2-(3-chlorophenyl)-2-(pyrrolidin-1-yl)ethan-1-amine

• ChemBase ID: 257307
• Molecular Formular: C12H17ClN2
• Molecular Mass: 224.72978
• Monoisotopic Mass: 224.10802623
• SMILES: N1(C(c2cc(Cl)ccc2)CN)CCCC1
• Canonical SMILES: NCC(c1cccc(c1)Cl)N1CCCC1
• InChI: InChI=1S/C12H17ClN2/c13-11-5-3-4-10(8-11)12(9-14)15-6-1-2-7-15/h3-5,8,12H,1-2,6-7,9,14H2
• InChIKey: NFMPRFYCRUFTNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chlorophenyl)-2-(pyrrolidin-1-yl)ethan-1-amine
• IUPAC Traditional name: 2-(3-chlorophenyl)-2-(pyrrolidin-1-yl)ethanamine
• Synonyms: 2-(3-chlorophenyl)-2-pyrrolidin-1-ylethanamine

Database IDs

• CAS Number: 866781-98-8
• MDL Number: MFCD09057606
• PubChem SID: 164313217
• PubChem CID: 16641374

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4927827
• LogD (pH = 7.4): 0.55041
• Log P: 2.187268
• Molar Refractivity: 64.5665 cm^3
• Polarizability: 25.56312 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.555

Product Information

• Purity: 95%