N,N-dimethyl-4-(pyrrolidin-2-yl)aniline; acetic acid

• ChemBase ID: 51186
• Molecular Formular: C14H22N2O2
• Molecular Mass: 250.33668
• Monoisotopic Mass: 250.16812795
• SMILES: N1C(c2ccc(N(C)C)cc2)CCC1.C(=O)(O)C
• Canonical SMILES: CN(c1ccc(cc1)C1CCCN1)C.CC(=O)O
• InChI: InChI=1S/C12H18N2.C2H4O2/c1-14(2)11-7-5-10(6-8-11)12-4-3-9-13-12;1-2(3)4/h5-8,12-13H,3-4,9H2,1-2H3;1H3,(H,3,4)
• InChIKey: RQSHXMBINSLCQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-4-(pyrrolidin-2-yl)aniline; acetic acid
• IUPAC Traditional name: N,N-dimethyl-4-(pyrrolidin-2-yl)aniline; acetic acid
• Synonyms: Dimethyl-(4-pyrrolidin-2-yl-phenyl)-amine monoacetate

Database IDs

• CAS Number: 298690-88-7
• MDL Number: MFCD06660377
• PubChem SID: 162055949
• PubChem CID: 16740734

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1692114
• LogD (pH = 7.4): -0.90710384
• Log P: 2.1052032
• Molar Refractivity: 60.9458 cm^3
• Polarizability: 23.346685 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%