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

• ChemBase ID: 273716
• Molecular Formular: C12H17Cl2N
• Molecular Mass: 246.17608
• Monoisotopic Mass: 245.07380491
• SMILES: c1(c(cc(cc1)Cl)Cl)CC(C(C)C)CN
• Canonical SMILES: NCC(C(C)C)Cc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C12H17Cl2N/c1-8(2)10(7-15)5-9-3-4-11(13)6-12(9)14/h3-4,6,8,10H,5,7,15H2,1-2H3
• InChIKey: CGRJLIWQASWIGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16323897
• PubChem SID: 164329626
• PubChem CID: 54592909

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.116696
• LogD (pH = 7.4): 1.634381
• Log P: 4.136894
• Molar Refractivity: 67.1182 cm^3
• Polarizability: 26.550068 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.565

Product Information

• Purity: 95%