1-phenyl-2-(pyrrolidin-1-yl)ethan-1-amine

• ChemBase ID: 30652
• Molecular Formular: C12H18N2
• Molecular Mass: 190.28472
• Monoisotopic Mass: 190.14699859
• SMILES: N1(CC(c2ccccc2)N)CCCC1
• Canonical SMILES: NC(c1ccccc1)CN1CCCC1
• InChI: InChI=1S/C12H18N2/c13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10,13H2
• InChIKey: NIIHRUKAVZEIRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-2-(pyrrolidin-1-yl)ethan-1-amine
• IUPAC Traditional name: 1-phenyl-2-(pyrrolidin-1-yl)ethanamine
• Synonyms: 1-Phenyl-2-pyrrolidin-1-yl-ethylamine; 1-Phenyl-2-pyrrolidin-1-ylethylamine; 1-phenyl-2-pyrrolidin-1-ylethanamine

Database IDs

• CAS Number: 31788-83-7
• MDL Number: MFCD01862530
• PubChem SID: 160993959
• PubChem CID: 3252679

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.8959012
• LogD (pH = 7.4): -0.5445211
• Log P: 1.5832233
• Molar Refractivity: 59.7617 cm^3
• Polarizability: 23.752699 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.818

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%