(1-methylpyrrolidin-3-yl)methanamine

• ChemBase ID: 19208
• Molecular Formular: C6H14N2
• Molecular Mass: 114.18876
• Monoisotopic Mass: 114.11569846
• SMILES: N1(CC(CC1)CN)C
• Canonical SMILES: NCC1CCN(C1)C
• InChI: InChI=1S/C6H14N2/c1-8-3-2-6(4-7)5-8/h6H,2-5,7H2,1H3
• InChIKey: BAOBZCAXECCBQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methylpyrrolidin-3-yl)methanamine
• IUPAC Traditional name: (1-methylpyrrolidin-3-yl)methanamine
• Synonyms: (1-methylpyrrolidin-3-yl)methanamine; 1-(1-methylpyrrolidin-3-yl)methanamine; (1-Methyl-3-pyrrolidinyl)methanamine; C-(1-Methyl-pyrrolidin-3-yl)-methylamine

Database IDs

• CAS Number: 1284226-96-5; 13005-11-3
• MDL Number: MFCD05864515
• PubChem SID: 160982515
• PubChem CID: 17389965

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -6.6728916
• LogD (pH = 7.4): -4.639442
• Log P: -0.5410639
• Molar Refractivity: 35.4881 cm^3
• Polarizability: 14.118806 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.372
• Hydrophobicity(logP): -0.546

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%