(1,3-dimethylpyrrolidin-3-yl)methanamine

• ChemBase ID: 144337
• Molecular Formular: C7H16N2
• Molecular Mass: 128.21534
• Monoisotopic Mass: 128.13134852
• SMILES: CC1(CCN(C1)C)CN
• Canonical SMILES: NCC1(C)CCN(C1)C
• InChI: InChI=1S/C7H16N2/c1-7(5-8)3-4-9(2)6-7/h3-6,8H2,1-2H3
• InChIKey: HBEGEQPEVWXGGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,3-dimethylpyrrolidin-3-yl)methanamine
• IUPAC Traditional name: (1,3-dimethylpyrrolidin-3-yl)methanamine
• Synonyms: 1-(1,3-Dimethylpyrrolidin-3-yl)methanamine; 1-(1,3-dimethylpyrrolidin-3-yl)methanamine

Database IDs

• CAS Number: 912771-31-4
• MDL Number: MFCD09055201
• PubChem SID: 162238552
• PubChem CID: 18712661

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -6.014119
• LogD (pH = 7.4): -3.734593
• Log P: -0.048712343
• Molar Refractivity: 39.831 cm^3
• Polarizability: 15.965017 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C7H16N2

DETAILS

Sigma Aldrich - CBR01081

Analysis Note
may contain up to 0.5 eq water
Other Notes
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Legal Information
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