[3-(dimethylamino)propyl](furan-2-ylmethyl)amine

• ChemBase ID: 13568
• Molecular Formular: C10H18N2O
• Molecular Mass: 182.26272
• Monoisotopic Mass: 182.14191321
• SMILES: c1cc(oc1)CNCCCN(C)C
• Canonical SMILES: CN(CCCNCc1ccco1)C
• InChI: InChI=1S/C10H18N2O/c1-12(2)7-4-6-11-9-10-5-3-8-13-10/h3,5,8,11H,4,6-7,9H2,1-2H3
• InChIKey: KOVNXYDPPORAOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(dimethylamino)propyl](furan-2-ylmethyl)amine
• IUPAC Traditional name: [3-(dimethylamino)propyl](furan-2-ylmethyl)amine
• Synonyms: N'-Furan-2-ylmethyl-N,N-dimethyl-propane-1,3-diamine

Database IDs

• MDL Number: MFCD03856657
• PubChem SID: 160976875
• PubChem CID: 3154234

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.931071
• LogD (pH = 7.4): -1.7071388
• Log P: 0.67044556
• Molar Refractivity: 54.5814 cm^3
• Polarizability: 21.293835 Å^3
• Polar Surface Area: 28.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false