3-(4-chlorophenyl)-N-(3-methoxypropyl)-1,3,4,5-tetrahydro-1-benzazepin-2-imine;hydrochloride

C20H24Cl2N2O — CID 135417146

IUPAC3-(4-chlorophenyl)-N-(3-methoxypropyl)-1,3,4,5-tetrahydro-1-benzazepin-2-imine;hydrochloride
SMILESCOCCC/N=C1\Nc2ccccc2CCC1c1ccc(Cl)cc1.Cl
InChIInChI=1S/C20H23ClN2O.ClH/c1-24-14-4-13-22-20-18(15-7-10-17(21)11-8-15)12-9-16-5-2-3-6-19(16)23-20;/h2-3,5-8,10-11,18H,4,9,12-14H2,1H3,(H,22,23);1H
InChIKeyIGNIXULZPFBZRE-UHFFFAOYSA-N
MW379.33 g/mol
LogP5.34
Rot. Bonds5

About 3-(4-chlorophenyl)-N-(3-methoxypropyl)-1,3,4,5-tetrahydro-1-benzazepin-2-imine;hydrochloride

3-(4-chlorophenyl)-N-(3-methoxypropyl)-1,3,4,5-tetrahydro-1-benzazepin-2-imine;hydrochloride (PubChem CID 135417146) has the molecular formula C20H24Cl2N2O and a molecular weight of 379.33 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-(3-methoxypropyl)-1,3,4,5-tetrahydro-1-benzazepin-2-imine;hydrochloride.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-(3-methoxypropyl)-1,3,4,5-tetrahydro-1-benzazepin-2-imine;hydrochloride
PubChem CID135417146
Molecular FormulaC20H24Cl2N2O
Molecular Weight379.33 g/mol
Exact Mass378.13
IUPAC Name3-(4-chlorophenyl)-N-(3-methoxypropyl)-1,3,4,5-tetrahydro-1-benzazepin-2-imine;hydrochloride
SMILESCOCCC/N=C1\Nc2ccccc2CCC1c1ccc(Cl)cc1.Cl
InChIInChI=1S/C20H23ClN2O.ClH/c1-24-14-4-13-22-20-18(15-7-10-17(21)11-8-15)12-9-16-5-2-3-6-19(16)23-20;/h2-3,5-8,10-11,18H,4,9,12-14H2,1H3,(H,22,23);1H
InChIKeyIGNIXULZPFBZRE-UHFFFAOYSA-N
XLogP5.34
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.33
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-(3-methoxypropyl)-1,3,4,5-tetrahydro-1-benzazepin-2-imine;hydrochloride?
The IUPAC name of 3-(4-chlorophenyl)-N-(3-methoxypropyl)-1,3,4,5-tetrahydro-1-benzazepin-2-imine;hydrochloride (CID 135417146) is 3-(4-chlorophenyl)-N-(3-methoxypropyl)-1,3,4,5-tetrahydro-1-benzazepin-2-imine;hydrochloride.
What is the SMILES notation for 3-(4-chlorophenyl)-N-(3-methoxypropyl)-1,3,4,5-tetrahydro-1-benzazepin-2-imine;hydrochloride?
The canonical SMILES for 3-(4-chlorophenyl)-N-(3-methoxypropyl)-1,3,4,5-tetrahydro-1-benzazepin-2-imine;hydrochloride is COCCC/N=C1\Nc2ccccc2CCC1c1ccc(Cl)cc1.Cl.
What is the InChIKey of 3-(4-chlorophenyl)-N-(3-methoxypropyl)-1,3,4,5-tetrahydro-1-benzazepin-2-imine;hydrochloride?
The InChIKey is IGNIXULZPFBZRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O.ClH/c1-24-14-4-13-22-20-18(15-7-10-17(21)11-8-15)12-9-16-5-2-3-6-19(16)23-20;/h2-3,5-8,10-11,18H,4,9,12-14H2,1H3,(H,22,23);1H.
What are the key properties of 3-(4-chlorophenyl)-N-(3-methoxypropyl)-1,3,4,5-tetrahydro-1-benzazepin-2-imine;hydrochloride?
3-(4-chlorophenyl)-N-(3-methoxypropyl)-1,3,4,5-tetrahydro-1-benzazepin-2-imine;hydrochloride has a molecular weight of 379.33 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-(3-methoxypropyl)-1,3,4,5-tetrahydro-1-benzazepin-2-imine;hydrochloride is sourced from PubChem (CID 135417146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).