(1-benzylpyrrolidin-3-yl)methanamine

• ChemBase ID: 16948
• Molecular Formular: C12H18N2
• Molecular Mass: 190.28472
• Monoisotopic Mass: 190.14699859
• SMILES: N1(CC(CC1)CN)Cc1ccccc1
• Canonical SMILES: NCC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C12H18N2/c13-8-12-6-7-14(10-12)9-11-4-2-1-3-5-11/h1-5,12H,6-10,13H2
• InChIKey: SUAKIVNGQVUKJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-benzylpyrrolidin-3-yl)methanamine
• IUPAC Traditional name: (1-benzylpyrrolidin-3-yl)methanamine
• Synonyms: 1-(1-benzylpyrrolidin-3-yl)methanamine; (1-Benzyl-3-pyrrolidinyl)methanamine; C-(1-Benzyl-pyrrolidin-3-yl)-methylamine; (1-Benzylpyrrolidin-3-yl)methylamine; 3-(Aminomethyl)-1-benzylpyrrolidine; (1-benzylpyrrolidin-3-yl)methanamine

Database IDs

• CAS Number: 93138-61-5
• MDL Number: MFCD06411056
• PubChem SID: 160980255
• PubChem CID: 3157467

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.857482
• LogD (pH = 7.4): -2.761311
• Log P: 1.1834092
• Molar Refractivity: 60.1007 cm^3
• Polarizability: 23.75333 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.416

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%