(1-phenylpyrrolidin-3-yl)methanamine

• ChemBase ID: 116536
• Molecular Formular: C11H16N2
• Molecular Mass: 176.25814
• Monoisotopic Mass: 176.13134852
• SMILES: N1(CC(CC1)CN)c1ccccc1
• Canonical SMILES: NCC1CCN(C1)c1ccccc1
• InChI: InChI=1S/C11H16N2/c12-8-10-6-7-13(9-10)11-4-2-1-3-5-11/h1-5,10H,6-9,12H2
• InChIKey: YOYVLKMGXMXKMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-phenylpyrrolidin-3-yl)methanamine
• IUPAC Traditional name: (1-phenylpyrrolidin-3-yl)methanamine
• Synonyms: (1-Phenyl-3-pyrrolidinyl)methanamine; 1-(1-phenylpyrrolidin-3-yl)methanamine; (1-phenylpyrrolidin-3-yl)methylamine

Database IDs

• CAS Number: 910442-15-8
• MDL Number: MFCD08361794
• PubChem SID: 162101574
• PubChem CID: 23009502

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6999198
• LogD (pH = 7.4): -0.9857087
• Log P: 1.3500563
• Molar Refractivity: 55.9866 cm^3
• Polarizability: 21.505293 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.282
• Hydrophobicity(logP): 1.573

Product Information

• Purity: 95%; 95+%