1-methylpyrrolidin-3-amine

• ChemBase ID: 63201
• Molecular Formular: C5H12N2
• Molecular Mass: 100.16218
• Monoisotopic Mass: 100.10004839
• SMILES: N1(CC(N)CC1)C
• Canonical SMILES: CN1CCC(C1)N
• InChI: InChI=1S/C5H12N2/c1-7-3-2-5(6)4-7/h5H,2-4,6H2,1H3
• InChIKey: UNHOPMIDKWXFMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methylpyrrolidin-3-amine
• IUPAC Traditional name: 1-methylpyrrolidin-3-amine
• Synonyms: 1-Methylpyrrolidin-3-amine; 1-methyl-3-pyrrolidinamine

Database IDs

• CAS Number: 13220-27-4
• MDL Number: MFCD13195986; MFCD09971801
• PubChem SID: 162028940
• PubChem CID: 18940396

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -5.3821025
• LogD (pH = 7.4): -3.2058868
• Log P: -0.6586125
• Molar Refractivity: 30.5045 cm^3
• Polarizability: 12.272833 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.305

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%; 98%