(oxolan-2-ylmethyl)(propyl)amine

• ChemBase ID: 16576
• Molecular Formular: C8H17NO
• Molecular Mass: 143.22668
• Monoisotopic Mass: 143.13101417
• SMILES: O1C(CNCCC)CCC1
• Canonical SMILES: CCCNCC1CCCO1
• InChI: InChI=1S/C8H17NO/c1-2-5-9-7-8-4-3-6-10-8/h8-9H,2-7H2,1H3
• InChIKey: IKOSVGABACUJCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (oxolan-2-ylmethyl)(propyl)amine
• IUPAC Traditional name: (oxolan-2-ylmethyl)(propyl)amine
• Synonyms: N-(tetrahydrofuran-2-ylmethyl)propan-1-amine; Propyl-(tetrahydro-furan-2-ylmethyl)-amine

Database IDs

• CAS Number: 7179-87-5
• MDL Number: MFCD03210940
• PubChem SID: 160979883
• PubChem CID: 3144565

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.116821
• LogD (pH = 7.4): -1.4588209
• Log P: 1.1050409
• Molar Refractivity: 42.2207 cm^3
• Polarizability: 16.955612 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false