dimethyl({[(2S)-pyrrolidin-2-yl]methyl})amine

• ChemBase ID: 802869
• Molecular Formular: C7H16N2
• Molecular Mass: 128.21534
• Monoisotopic Mass: 128.13134852
• SMILES: N1[C@@H](CCC1)CN(C)C
• Canonical SMILES: CN(C[C@@H]1CCCN1)C
• InChI: InChI=1S/C7H16N2/c1-9(2)6-7-4-3-5-8-7/h7-8H,3-6H2,1-2H3/t7-/m0/s1
• InChIKey: SGIJBHQBXMMPRH-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl({[(2S)-pyrrolidin-2-yl]methyl})amine
• IUPAC Traditional name: dimethyl[(2S)-pyrrolidin-2-ylmethyl]amine
• Synonyms: (S)-2-[(DIMETHYLAMINO)METHYL]PYRROLIDINE

Database IDs

• CAS Number: 29618-57-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.2260246
• LogD (pH = 7.4): -2.8605452
• Log P: 0.29133058
• Molar Refractivity: 39.9237 cm^3
• Polarizability: 15.965017 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%