[4-methyl-2-(3-methylbutoxy)phenyl]methanamine

• ChemBase ID: 237079
• Molecular Formular: C13H21NO
• Molecular Mass: 207.31194
• Monoisotopic Mass: 207.1623143
• SMILES: c1(c(ccc(c1)C)CN)OCCC(C)C
• Canonical SMILES: NCc1ccc(cc1OCCC(C)C)C
• InChI: InChI=1S/C13H21NO/c1-10(2)6-7-15-13-8-11(3)4-5-12(13)9-14/h4-5,8,10H,6-7,9,14H2,1-3H3
• InChIKey: OAXPDISZKUUXSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-methyl-2-(3-methylbutoxy)phenyl]methanamine
• IUPAC Traditional name: [4-methyl-2-(3-methylbutoxy)phenyl]methanamine
• Synonyms: [4-methyl-2-(3-methylbutoxy)phenyl]methanamine

Database IDs

• MDL Number: MFCD16704887
• PubChem SID: 164292989
• PubChem CID: 62309023

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.15998355
• LogD (pH = 7.4): 1.4707676
• Log P: 3.0656824
• Molar Refractivity: 64.458 cm^3
• Polarizability: 25.371975 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.498

Product Information

• Purity: 95%