N-(4-bromo-2,6-dichlorophenyl)-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine

C16H15BrCl2N2 — CID 103980862

IUPACN-(4-bromo-2,6-dichlorophenyl)-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine
SMILESClc1cc(Br)cc(Cl)c1NC1CCNCc2ccccc21
InChIInChI=1S/C16H15BrCl2N2/c17-11-7-13(18)16(14(19)8-11)21-15-5-6-20-9-10-3-1-2-4-12(10)15/h1-4,7-8,15,20-21H,5-6,9H2
InChIKeyKJNIZVANZWKSDE-UHFFFAOYSA-N
MW386.12 g/mol
LogP5.40
Rot. Bonds2

About N-(4-bromo-2,6-dichlorophenyl)-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine

N-(4-bromo-2,6-dichlorophenyl)-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine (PubChem CID 103980862) has the molecular formula C16H15BrCl2N2 and a molecular weight of 386.12 g/mol. Its IUPAC name is N-(4-bromo-2,6-dichlorophenyl)-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine.

Molecular Properties

Compound NameN-(4-bromo-2,6-dichlorophenyl)-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine
PubChem CID103980862
Molecular FormulaC16H15BrCl2N2
Molecular Weight386.12 g/mol
Exact Mass383.98
IUPAC NameN-(4-bromo-2,6-dichlorophenyl)-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine
SMILESClc1cc(Br)cc(Cl)c1NC1CCNCc2ccccc21
InChIInChI=1S/C16H15BrCl2N2/c17-11-7-13(18)16(14(19)8-11)21-15-5-6-20-9-10-3-1-2-4-12(10)15/h1-4,7-8,15,20-21H,5-6,9H2
InChIKeyKJNIZVANZWKSDE-UHFFFAOYSA-N
XLogP5.40
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.12
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(5-bromo-2-chlorophenyl)-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine
CID 103982072
N-(2-chlorophenyl)-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine
CID 103980517
N-(3-bromophenyl)-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine
CID 103980512
N-(4-chloro-2-fluorophenyl)-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine
CID 103981250
N-(3-fluoro-5-methylphenyl)-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine
CID 103982414
N-(3,4-dimethylphenyl)-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine
CID 103980493
N-pyrimidin-5-yl-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine
CID 107588061
N-thiophen-3-yl-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine
CID 103982407
N-[1-(3-bromophenyl)ethyl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine
CID 103981009
N-(1H-pyrazol-4-yl)-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine
CID 113361432
N-pyridin-3-yl-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine
CID 103980336
N-[(4-chlorophenyl)methyl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine
CID 103980819

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2,6-dichlorophenyl)-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine?
The IUPAC name of N-(4-bromo-2,6-dichlorophenyl)-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine (CID 103980862) is N-(4-bromo-2,6-dichlorophenyl)-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine.
What is the SMILES notation for N-(4-bromo-2,6-dichlorophenyl)-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine?
The canonical SMILES for N-(4-bromo-2,6-dichlorophenyl)-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine is Clc1cc(Br)cc(Cl)c1NC1CCNCc2ccccc21.
What is the InChIKey of N-(4-bromo-2,6-dichlorophenyl)-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine?
The InChIKey is KJNIZVANZWKSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrCl2N2/c17-11-7-13(18)16(14(19)8-11)21-15-5-6-20-9-10-3-1-2-4-12(10)15/h1-4,7-8,15,20-21H,5-6,9H2.
What are the key properties of N-(4-bromo-2,6-dichlorophenyl)-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine?
N-(4-bromo-2,6-dichlorophenyl)-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine has a molecular weight of 386.12 g/mol, XLogP of 5.40, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2,6-dichlorophenyl)-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine is sourced from PubChem (CID 103980862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).