[2-(3-methylbutoxy)phenyl]methanamine

• ChemBase ID: 267147
• Molecular Formular: C12H19NO
• Molecular Mass: 193.28536
• Monoisotopic Mass: 193.14666423
• SMILES: c1(c(OCCC(C)C)cccc1)CN
• Canonical SMILES: NCc1ccccc1OCCC(C)C
• InChI: InChI=1S/C12H19NO/c1-10(2)7-8-14-12-6-4-3-5-11(12)9-13/h3-6,10H,7-9,13H2,1-2H3
• InChIKey: VFGAFGJOOSZYOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03041915
• PubChem SID: 164323057
• PubChem CID: 16787354

CALCULATED PROPERTIES

• LogD (pH = 7.4): 0.9940674
• Log P: 2.552261
• Molar Refractivity: 59.4168 cm^3
• Polarizability: 23.605646 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.34317386

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.999

Product Information

• Purity: 95%