(3-chloro-4-ethoxy-5-methoxyphenyl)methanamine

• ChemBase ID: 260774
• Molecular Formular: C10H14ClNO2
• Molecular Mass: 215.67666
• Monoisotopic Mass: 215.07130637
• SMILES: c1(c(cc(cc1OC)CN)Cl)OCC
• Canonical SMILES: CCOc1c(Cl)cc(cc1OC)CN
• InChI: InChI=1S/C10H14ClNO2/c1-3-14-10-8(11)4-7(6-12)5-9(10)13-2/h4-5H,3,6,12H2,1-2H3
• InChIKey: HVUKTAJVZURFDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-chloro-4-ethoxy-5-methoxyphenyl)methanamine
• IUPAC Traditional name: (3-chloro-4-ethoxy-5-methoxyphenyl)methanamine
• Synonyms: (3-chloro-4-ethoxy-5-methoxyphenyl)methanamine

Database IDs

• MDL Number: MFCD08554578
• PubChem SID: 164316684
• PubChem CID: 19590262

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2222234
• LogD (pH = 7.4): -0.14370677
• Log P: 1.7445244
• Molar Refractivity: 57.0112 cm^3
• Polarizability: 22.467579 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.836

Product Information

• Purity: 95%