(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)(propyl)amine hydrochloride

• ChemBase ID: 234092
• Molecular Formular: C12H18ClNO2
• Molecular Mass: 243.72982
• Monoisotopic Mass: 243.1026065
• SMILES: O1c2c(OCC1CNCCC)cccc2.Cl
• Canonical SMILES: CCCNCC1COc2c(O1)cccc2.Cl
• InChI: InChI=1S/C12H17NO2.ClH/c1-2-7-13-8-10-9-14-11-5-3-4-6-12(11)15-10;/h3-6,10,13H,2,7-9H2,1H3;1H
• InChIKey: XARUIGXAXZIPQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,3-dihydro-1,4-benzodioxin-2-ylmethyl)(propyl)amine hydrochloride
• IUPAC Traditional name: (2,3-dihydro-1,4-benzodioxin-2-ylmethyl)(propyl)amine hydrochloride
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-propylamine hydrochloride

Database IDs

• CAS Number: 21398-65-2
• MDL Number: MFCD07287065
• PubChem SID: 164290002
• PubChem CID: 9552052

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1048212
• LogD (pH = 7.4): 0.025575126
• Log P: 2.0610723
• Molar Refractivity: 58.6826 cm^3
• Polarizability: 23.528175 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 - 162°C
• Hydrophobicity(logP): 2.537

Product Information

• Purity: 95%
• Salt Data: HCl