1-(2,4-dichlorophenyl)-4-methylpentan-2-amine

• ChemBase ID: 272413
• Molecular Formular: C12H17Cl2N
• Molecular Mass: 246.17608
• Monoisotopic Mass: 245.07380491
• SMILES: c1(c(CC(N)CC(C)C)ccc(c1)Cl)Cl
• Canonical SMILES: CC(CC(Cc1ccc(cc1Cl)Cl)N)C
• InChI: InChI=1S/C12H17Cl2N/c1-8(2)5-11(15)6-9-3-4-10(13)7-12(9)14/h3-4,7-8,11H,5-6,15H2,1-2H3
• InChIKey: UZUMTAAZXIQTDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dichlorophenyl)-4-methylpentan-2-amine
• IUPAC Traditional name: 1-(2,4-dichlorophenyl)-4-methylpentan-2-amine
• Synonyms: 1-(2,4-dichlorophenyl)-4-methylpentan-2-amine

Database IDs

• MDL Number: MFCD12154059
• PubChem SID: 164328323
• PubChem CID: 50986557

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.250126
• LogD (pH = 7.4): 1.8485131
• Log P: 4.26645
• Molar Refractivity: 66.9884 cm^3
• Polarizability: 26.550154 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.625

Product Information

• Purity: 95%