(1-ethylpyrrolidin-3-yl)methanamine

• ChemBase ID: 19206
• Molecular Formular: C7H16N2
• Molecular Mass: 128.21534
• Monoisotopic Mass: 128.13134852
• SMILES: N1(CC(CC1)CN)CC
• Canonical SMILES: NCC1CCN(C1)CC
• InChI: InChI=1S/C7H16N2/c1-2-9-4-3-7(5-8)6-9/h7H,2-6,8H2,1H3
• InChIKey: NKJWMNYRBVKMJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 51388-01-3
• MDL Number: MFCD05864572
• PubChem SID: 160982513
• PubChem CID: 15028164

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -6.4253826
• LogD (pH = 7.4): -4.516476
• Log P: -0.18425597
• Molar Refractivity: 40.2367 cm^3
• Polarizability: 15.965017 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.031
• Hydrophobicity(logP): -0.017

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%