[3-methoxy-4-(3-methylbutoxy)phenyl]methanamine hydrochloride

• ChemBase ID: 45294
• Molecular Formular: C13H22ClNO2
• Molecular Mass: 259.77228
• Monoisotopic Mass: 259.13390663
• SMILES: c1(c(ccc(c1)CN)OCCC(C)C)OC.Cl
• Canonical SMILES: COc1cc(CN)ccc1OCCC(C)C.Cl
• InChI: InChI=1S/C13H21NO2.ClH/c1-10(2)6-7-16-12-5-4-11(9-14)8-13(12)15-3;/h4-5,8,10H,6-7,9,14H2,1-3H3;1H
• InChIKey: DVUPAEMHBOHBBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-methoxy-4-(3-methylbutoxy)phenyl]methanamine hydrochloride
• IUPAC Traditional name: [3-methoxy-4-(3-methylbutoxy)phenyl]methanamine hydrochloride
• Synonyms: [3-Methoxy-4-(3-methylbutoxy)benzyl]amine hydrochloride

Database IDs

• MDL Number: MFCD12195856
• PubChem SID: 162050057
• PubChem CID: 44229282

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.585724
• LogD (pH = 7.4): 0.40967178
• Log P: 2.39459
• Molar Refractivity: 65.88 cm^3
• Polarizability: 26.100405 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false