[4-(pyrrolidin-1-yl)oxan-4-yl]methanamine

• ChemBase ID: 270926
• Molecular Formular: C10H20N2O
• Molecular Mass: 184.2786
• Monoisotopic Mass: 184.15756327
• SMILES: N1(C2(CCOCC2)CN)CCCC1
• Canonical SMILES: NCC1(CCOCC1)N1CCCC1
• InChI: InChI=1S/C10H20N2O/c11-9-10(3-7-13-8-4-10)12-5-1-2-6-12/h1-9,11H2
• InChIKey: IYCPWSGUSDEAPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(pyrrolidin-1-yl)oxan-4-yl]methanamine
• IUPAC Traditional name: [4-(pyrrolidin-1-yl)oxan-4-yl]methanamine
• Synonyms: [4-(pyrrolidin-1-yl)oxan-4-yl]methanamine

Database IDs

• MDL Number: MFCD12087784
• PubChem SID: 164326836
• PubChem CID: 43608665

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -5.5718646
• LogD (pH = 7.4): -3.4940379
• Log P: -0.31606206
• Molar Refractivity: 53.844 cm^3
• Polarizability: 21.43625 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.144

Product Information

• Purity: 95%