4-(2,4-dimethoxyphenyl)butan-2-amine hydrochloride

• ChemBase ID: 183774
• Molecular Formular: C12H20ClNO2
• Molecular Mass: 245.7457
• Monoisotopic Mass: 245.11825657
• SMILES: c1(cc(ccc1CCC(N)C)OC)OC.Cl
• Canonical SMILES: COc1cc(OC)ccc1CCC(N)C.Cl
• InChI: InChI=1S/C12H19NO2.ClH/c1-9(13)4-5-10-6-7-11(14-2)8-12(10)15-3;/h6-9H,4-5,13H2,1-3H3;1H
• InChIKey: NRHXZSCORFQCFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,4-dimethoxyphenyl)butan-2-amine hydrochloride
• IUPAC Traditional name: 4-(2,4-dimethoxyphenyl)butan-2-amine hydrochloride

Database IDs

• PubChem SID: 164239684
• PubChem CID: 52993328

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0917789
• LogD (pH = 7.4): -0.7106376
• Log P: 1.9334766
• Molar Refractivity: 61.2326 cm^3
• Polarizability: 24.180712 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds