N-(2-aminoethyl)-2-oxa-9-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-amine

• ChemBase ID: 121988
• Molecular Formular: C15H15N3O
• Molecular Mass: 253.2991
• Monoisotopic Mass: 253.12151212
• SMILES: N1=C(c2c(Oc3c1cccc3)cccc2)NCCN
• Canonical SMILES: NCCNC1=Nc2ccccc2Oc2c1cccc2
• InChI: InChI=1S/C15H15N3O/c16-9-10-17-15-11-5-1-3-7-13(11)19-14-8-4-2-6-12(14)18-15/h1-8H,9-10,16H2,(H,17,18)
• InChIKey: WKRAWSHDQUMKGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)-2-oxa-9-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-amine
• IUPAC Traditional name: N-(2-aminoethyl)-2-oxa-9-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-amine
• Synonyms: N1-(dibenzo[b,f][1,4]oxazepin-11-yl)ethane-1,2-diamine

Database IDs

• PubChem SID: 162216341
• PubChem CID: 7061876

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6385685
• LogD (pH = 7.4): 1.2001861
• Log P: 1.9504783
• Molar Refractivity: 76.9113 cm^3
• Polarizability: 28.817371 Å^3
• Polar Surface Area: 59.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true