3-phenyl-N-propyl-1,3,4,5-tetrahydro-1-benzazepin-2-imine;hydrochloride

C19H23ClN2 — CID 135417140

IUPAC3-phenyl-N-propyl-1,3,4,5-tetrahydro-1-benzazepin-2-imine;hydrochloride
SMILESCCC/N=C1\Nc2ccccc2CCC1c1ccccc1.Cl
InChIInChI=1S/C19H22N2.ClH/c1-2-14-20-19-17(15-8-4-3-5-9-15)13-12-16-10-6-7-11-18(16)21-19;/h3-11,17H,2,12-14H2,1H3,(H,20,21);1H
InChIKeyKJKKEDDCWPTDNT-UHFFFAOYSA-N
MW314.86 g/mol
LogP5.06
Rot. Bonds3

About 3-phenyl-N-propyl-1,3,4,5-tetrahydro-1-benzazepin-2-imine;hydrochloride

3-phenyl-N-propyl-1,3,4,5-tetrahydro-1-benzazepin-2-imine;hydrochloride (PubChem CID 135417140) has the molecular formula C19H23ClN2 and a molecular weight of 314.86 g/mol. Its IUPAC name is 3-phenyl-N-propyl-1,3,4,5-tetrahydro-1-benzazepin-2-imine;hydrochloride.

Molecular Properties

Compound Name3-phenyl-N-propyl-1,3,4,5-tetrahydro-1-benzazepin-2-imine;hydrochloride
PubChem CID135417140
Molecular FormulaC19H23ClN2
Molecular Weight314.86 g/mol
Exact Mass314.15
IUPAC Name3-phenyl-N-propyl-1,3,4,5-tetrahydro-1-benzazepin-2-imine;hydrochloride
SMILESCCC/N=C1\Nc2ccccc2CCC1c1ccccc1.Cl
InChIInChI=1S/C19H22N2.ClH/c1-2-14-20-19-17(15-8-4-3-5-9-15)13-12-16-10-6-7-11-18(16)21-19;/h3-11,17H,2,12-14H2,1H3,(H,20,21);1H
InChIKeyKJKKEDDCWPTDNT-UHFFFAOYSA-N
XLogP5.06
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.86
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-N-propyl-1,3,4,5-tetrahydro-1-benzazepin-2-imine;hydrochloride?
The IUPAC name of 3-phenyl-N-propyl-1,3,4,5-tetrahydro-1-benzazepin-2-imine;hydrochloride (CID 135417140) is 3-phenyl-N-propyl-1,3,4,5-tetrahydro-1-benzazepin-2-imine;hydrochloride.
What is the SMILES notation for 3-phenyl-N-propyl-1,3,4,5-tetrahydro-1-benzazepin-2-imine;hydrochloride?
The canonical SMILES for 3-phenyl-N-propyl-1,3,4,5-tetrahydro-1-benzazepin-2-imine;hydrochloride is CCC/N=C1\Nc2ccccc2CCC1c1ccccc1.Cl.
What is the InChIKey of 3-phenyl-N-propyl-1,3,4,5-tetrahydro-1-benzazepin-2-imine;hydrochloride?
The InChIKey is KJKKEDDCWPTDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2.ClH/c1-2-14-20-19-17(15-8-4-3-5-9-15)13-12-16-10-6-7-11-18(16)21-19;/h3-11,17H,2,12-14H2,1H3,(H,20,21);1H.
What are the key properties of 3-phenyl-N-propyl-1,3,4,5-tetrahydro-1-benzazepin-2-imine;hydrochloride?
3-phenyl-N-propyl-1,3,4,5-tetrahydro-1-benzazepin-2-imine;hydrochloride has a molecular weight of 314.86 g/mol, XLogP of 5.06, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-N-propyl-1,3,4,5-tetrahydro-1-benzazepin-2-imine;hydrochloride is sourced from PubChem (CID 135417140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).