(3-aminopropyl)[(4-chlorophenyl)methyl]amine

• ChemBase ID: 57377
• Molecular Formular: C10H15ClN2
• Molecular Mass: 198.6925
• Monoisotopic Mass: 198.09237617
• SMILES: c1cc(ccc1Cl)CNCCCN
• Canonical SMILES: NCCCNCc1ccc(cc1)Cl
• InChI: InChI=1S/C10H15ClN2/c11-10-4-2-9(3-5-10)8-13-7-1-6-12/h2-5,13H,1,6-8,12H2
• InChIKey: RMASORJTUXYTIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-aminopropyl)[(4-chlorophenyl)methyl]amine
• IUPAC Traditional name: (3-aminopropyl)[(4-chlorophenyl)methyl]amine
• Synonyms: N-(4-Chlorobenzyl)propane-1,3-diamine

Database IDs

• CAS Number: 61798-10-5
• MDL Number: MFCD06661415
• PubChem SID: 162062140
• PubChem CID: 2755454

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.4228954
• LogD (pH = 7.4): -2.3565214
• Log P: 1.3986152
• Molar Refractivity: 56.926 cm^3
• Polarizability: 22.608162 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false