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

C23H22Cl2N2 — CID 135417149

IUPACN-benzyl-3-(4-chlorophenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-imine;hydrochloride
SMILESCl.Clc1ccc(C2CCc3ccccc3N/C2=N\Cc2ccccc2)cc1
InChIInChI=1S/C23H21ClN2.ClH/c24-20-13-10-18(11-14-20)21-15-12-19-8-4-5-9-22(19)26-23(21)25-16-17-6-2-1-3-7-17;/h1-11,13-14,21H,12,15-16H2,(H,25,26);1H
InChIKeyFZFIQBHBPGOBEJ-UHFFFAOYSA-N
MW397.35 g/mol
LogP6.50
Rot. Bonds3

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

N-benzyl-3-(4-chlorophenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-imine;hydrochloride (PubChem CID 135417149) has the molecular formula C23H22Cl2N2 and a molecular weight of 397.35 g/mol. Its IUPAC name is N-benzyl-3-(4-chlorophenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-imine;hydrochloride.

Molecular Properties

Compound NameN-benzyl-3-(4-chlorophenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-imine;hydrochloride
PubChem CID135417149
Molecular FormulaC23H22Cl2N2
Molecular Weight397.35 g/mol
Exact Mass396.12
IUPAC NameN-benzyl-3-(4-chlorophenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-imine;hydrochloride
SMILESCl.Clc1ccc(C2CCc3ccccc3N/C2=N\Cc2ccccc2)cc1
InChIInChI=1S/C23H21ClN2.ClH/c24-20-13-10-18(11-14-20)21-15-12-19-8-4-5-9-22(19)26-23(21)25-16-17-6-2-1-3-7-17;/h1-11,13-14,21H,12,15-16H2,(H,25,26);1H
InChIKeyFZFIQBHBPGOBEJ-UHFFFAOYSA-N
XLogP6.50
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.35
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Chlorobenzyl)-4-quinazolinethiol
CID 2766814
N-benzyl-4,5-dihydro-3H-1-benzazepin-2-amine
CID 135408358
1H-1,3-Benzodiazepin-2-amine, 4,5-dihydro-5-(4-chlorophenyl)-, monohydrochloride
CID 13339181
3H-1-Benzazepine, 4,5-dihydro-2-(methylamino)-3-phenyl-, monohydrochloride
CID 135417138
3H-1-Benzazepine, 4,5-dihydro-3-phenyl-2-(propylamino)-, monohydrochloride
CID 135417140
3H-1-Benzazepine, 4,5-dihydro-3-(p-chlorophenyl)-2-(propylamino)-, monohydrochloride
CID 135417144
3H-1-Benzazepine, 4,5-dihydro-2-(benzylamino)-, monohydrochloride
CID 135417148
4-(4-Chlorophenyl)-2-ethyl-3-methyl-4,5-dihydro-1,3-benzodiazepine
CID 12909708
4-Chloro-N,N'-diphenyl-benzamidine
CID 469590
Benzenecarboximidamide, 4-chloro-N'-methyl-N-phenyl-, monohydrochloride
CID 3049232
3-(4-Chlorophenyl)-N-(3-methoxypropyl)-1,3,4,5-tetrahydro-2H-1-benzazepin-2-imine--hydrogen chloride (1/1)
CID 135417146
2,4-diphenyl-4,5-dihydro-1H-1,3-benzodiazepine;hydrochloride
CID 12920353

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(4-chlorophenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-imine;hydrochloride?
The IUPAC name of N-benzyl-3-(4-chlorophenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-imine;hydrochloride (CID 135417149) is N-benzyl-3-(4-chlorophenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-imine;hydrochloride.
What is the SMILES notation for N-benzyl-3-(4-chlorophenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-imine;hydrochloride?
The canonical SMILES for N-benzyl-3-(4-chlorophenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-imine;hydrochloride is Cl.Clc1ccc(C2CCc3ccccc3N/C2=N\Cc2ccccc2)cc1.
What is the InChIKey of N-benzyl-3-(4-chlorophenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-imine;hydrochloride?
The InChIKey is FZFIQBHBPGOBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2.ClH/c24-20-13-10-18(11-14-20)21-15-12-19-8-4-5-9-22(19)26-23(21)25-16-17-6-2-1-3-7-17;/h1-11,13-14,21H,12,15-16H2,(H,25,26);1H.
What are the key properties of N-benzyl-3-(4-chlorophenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-imine;hydrochloride?
N-benzyl-3-(4-chlorophenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-imine;hydrochloride has a molecular weight of 397.35 g/mol, XLogP of 6.50, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(4-chlorophenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-imine;hydrochloride is sourced from PubChem (CID 135417149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).