(2-phenyloxan-3-yl)methanamine

• ChemBase ID: 261254
• Molecular Formular: C12H17NO
• Molecular Mass: 191.26948
• Monoisotopic Mass: 191.13101417
• SMILES: C1(C(CN)CCCO1)c1ccccc1
• Canonical SMILES: NCC1CCCOC1c1ccccc1
• InChI: InChI=1S/C12H17NO/c13-9-11-7-4-8-14-12(11)10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9,13H2
• InChIKey: PFCSXYMDUSDGAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-phenyloxan-3-yl)methanamine
• IUPAC Traditional name: (2-phenyloxan-3-yl)methanamine
• Synonyms: (2-phenyloxan-3-yl)methanamine

Database IDs

• MDL Number: MFCD13195825
• PubChem SID: 164317164
• PubChem CID: 45791755

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3958555
• LogD (pH = 7.4): -0.83005816
• Log P: 1.6221249
• Molar Refractivity: 57.3963 cm^3
• Polarizability: 22.88163 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.145

Product Information

• Purity: 95%