3-{[(2E)-3-phenylprop-2-en-1-yl]amino}propan-1-ol

• ChemBase ID: 312513
• Molecular Formular: C12H17NO
• Molecular Mass: 191.26948
• Monoisotopic Mass: 191.13101417
• SMILES: C(=C\CNCCCO)/c1ccccc1
• Canonical SMILES: OCCCNC/C=C/c1ccccc1
• InChI: InChI=1S/C12H17NO/c14-11-5-10-13-9-4-8-12-6-2-1-3-7-12/h1-4,6-8,13-14H,5,9-11H2/b8-4+
• InChIKey: SOWDCSAFWFQKKI-XBXARRHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2E)-3-phenylprop-2-en-1-yl]amino}propan-1-ol
• IUPAC Traditional name: 3-{[(2E)-3-phenylprop-2-en-1-yl]amino}propan-1-ol
• Synonyms: 3-[(3-phenyl-2-propen-1-yl)amino]-1-propanol

Database IDs

• CAS Number: 4720-35-8
• MDL Number: MFCD04574308

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.5771724
• LogD (pH = 7.4): -0.19863358
• Log P: 1.511368
• Molar Refractivity: 60.7823 cm^3
• Polarizability: 23.392935 Å^3
• Polar Surface Area: 32.26 Å^2