(3-aminopropyl)(oxolan-2-ylmethyl)amine

• ChemBase ID: 24360
• Molecular Formular: C8H18N2O
• Molecular Mass: 158.24132
• Monoisotopic Mass: 158.14191321
• SMILES: O1C(CNCCCN)CCC1
• Canonical SMILES: NCCCNCC1CCCO1
• InChI: InChI=1S/C8H18N2O/c9-4-2-5-10-7-8-3-1-6-11-8/h8,10H,1-7,9H2
• InChIKey: FRHMZKCHHVUGRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-aminopropyl)(oxolan-2-ylmethyl)amine
• IUPAC Traditional name: (3-aminopropyl)(oxolan-2-ylmethyl)amine
• Synonyms: N1-(Tetrahydro-2-furanylmethyl)-1,3-propanediamine

Database IDs

• MDL Number: MFCD06213150
• PubChem SID: 160987667
• PubChem CID: 46736031

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -6.4688706
• LogD (pH = 7.4): -4.526299
• Log P: -0.5113135
• Molar Refractivity: 45.7633 cm^3
• Polarizability: 18.481222 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false