1-[3-(aminomethyl)pentan-3-yl]-4-chlorobenzene

• ChemBase ID: 267986
• Molecular Formular: C12H18ClN
• Molecular Mass: 211.73102
• Monoisotopic Mass: 211.11277726
• SMILES: C(c1ccc(cc1)Cl)(CN)(CC)CC
• Canonical SMILES: CCC(c1ccc(cc1)Cl)(CN)CC
• InChI: InChI=1S/C12H18ClN/c1-3-12(4-2,9-14)10-5-7-11(13)8-6-10/h5-8H,3-4,9,14H2,1-2H3
• InChIKey: SRNUVECLPRIODK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(aminomethyl)pentan-3-yl]-4-chlorobenzene
• IUPAC Traditional name: 1-[3-(aminomethyl)pentan-3-yl]-4-chlorobenzene
• Synonyms: 1-[3-(aminomethyl)pentan-3-yl]-4-chlorobenzene

Database IDs

• MDL Number: MFCD12774750
• PubChem SID: 164323896
• PubChem CID: 47003186

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.63872534
• LogD (pH = 7.4): 1.5996044
• Log P: 3.623831
• Molar Refractivity: 62.1629 cm^3
• Polarizability: 24.694073 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.002

Product Information

• Purity: 95%