1-(5-chloro-2-methoxyphenyl)-3-methylbutan-1-amine

• ChemBase ID: 277522
• Molecular Formular: C12H18ClNO
• Molecular Mass: 227.73042
• Monoisotopic Mass: 227.10769188
• SMILES: c1(C(CC(C)C)N)c(ccc(c1)Cl)OC
• Canonical SMILES: COc1ccc(cc1C(CC(C)C)N)Cl
• InChI: InChI=1S/C12H18ClNO/c1-8(2)6-11(14)10-7-9(13)4-5-12(10)15-3/h4-5,7-8,11H,6,14H2,1-3H3
• InChIKey: YVBXDOZDXCKDTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-chloro-2-methoxyphenyl)-3-methylbutan-1-amine
• IUPAC Traditional name: 1-(5-chloro-2-methoxyphenyl)-3-methylbutan-1-amine
• Synonyms: 1-(5-chloro-2-methoxyphenyl)-3-methylbutan-1-amine

Database IDs

• MDL Number: MFCD14530571
• PubChem SID: 164333432
• PubChem CID: 53621931

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.2854242
• LogD (pH = 7.4): 1.5201317
• Log P: 3.2160728
• Molar Refractivity: 63.8918 cm^3
• Polarizability: 25.430208 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.632

Product Information

• Purity: 95%