[4-(butan-2-yloxy)phenyl]methanamine

• ChemBase ID: 308233
• Molecular Formular: C11H17NO
• Molecular Mass: 179.25878
• Monoisotopic Mass: 179.13101417
• SMILES: O(c1ccc(cc1)CN)C(CC)C
• Canonical SMILES: CCC(Oc1ccc(cc1)CN)C
• InChI: InChI=1S/C11H17NO/c1-3-9(2)13-11-6-4-10(8-12)5-7-11/h4-7,9H,3,8,12H2,1-2H3
• InChIKey: VXHRYPZJJPDUDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(butan-2-yloxy)phenyl]methanamine
• IUPAC Traditional name: [4-(sec-butoxy)phenyl]methanamine
• Synonyms: (4-sec-butoxybenzyl)amine

Database IDs

• CAS Number: 37806-45-4
• MDL Number: MFCD10686591

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.75088793
• LogD (pH = 7.4): 0.18639868
• Log P: 2.2372484
• Molar Refractivity: 54.686 cm^3
• Polarizability: 21.75883 Å^3
• Polar Surface Area: 35.25 Å^2