[4-(3-methylbutoxy)phenyl]methanamine

• ChemBase ID: 14258
• Molecular Formular: C12H19NO
• Molecular Mass: 193.28536
• Monoisotopic Mass: 193.14666423
• SMILES: c1(ccc(cc1)CN)OCCC(C)C
• Canonical SMILES: NCc1ccc(cc1)OCCC(C)C
• InChI: InChI=1S/C12H19NO/c1-10(2)7-8-14-12-5-3-11(9-13)4-6-12/h3-6,10H,7-9,13H2,1-2H3
• InChIKey: VBNCKGMOSXBVRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(3-methylbutoxy)phenyl]methanamine
• IUPAC Traditional name: [4-(3-methylbutoxy)phenyl]methanamine
• Synonyms: 4-(3-Methyl-butoxy)-benzylamine; [4-(3-Methylbutoxy)benzyl]amine

Database IDs

• MDL Number: MFCD02225921
• PubChem SID: 160977565
• PubChem CID: 808425

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.4359894
• LogD (pH = 7.4): 0.5003786
• Log P: 2.552261
• Molar Refractivity: 59.4168 cm^3
• Polarizability: 23.605398 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.873

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%