4-[3-(aminomethyl)pentan-3-yl]-1,2-dichlorobenzene

• ChemBase ID: 270144
• Molecular Formular: C12H17Cl2N
• Molecular Mass: 246.17608
• Monoisotopic Mass: 245.07380491
• SMILES: c1(cc(c(cc1)Cl)Cl)C(CN)(CC)CC
• Canonical SMILES: CCC(c1ccc(c(c1)Cl)Cl)(CN)CC
• InChI: InChI=1S/C12H17Cl2N/c1-3-12(4-2,8-15)9-5-6-10(13)11(14)7-9/h5-7H,3-4,8,15H2,1-2H3
• InChIKey: JZTBHJVBWOYXCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(aminomethyl)pentan-3-yl]-1,2-dichlorobenzene
• IUPAC Traditional name: 4-[3-(aminomethyl)pentan-3-yl]-1,2-dichlorobenzene
• Synonyms: 4-[3-(aminomethyl)pentan-3-yl]-1,2-dichlorobenzene

Database IDs

• MDL Number: MFCD12816650
• PubChem SID: 164326054
• PubChem CID: 50987823

CALCULATED PROPERTIES

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2445738
• LogD (pH = 7.4): 2.2188237
• Log P: 4.2278757
• Molar Refractivity: 66.9677 cm^3
• Polarizability: 26.577314 Å^3
• Polar Surface Area: 26.02 Å^2

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.595

Product Information

• Purity: 95%