8-bromo-N-[(4-chlorophenyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

C17H17BrClNO — CID 43772106

IUPAC8-bromo-N-[(4-chlorophenyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESClc1ccc(CNC2CCCOc3cc(Br)ccc32)cc1
InChIInChI=1S/C17H17BrClNO/c18-13-5-8-15-16(2-1-9-21-17(15)10-13)20-11-12-3-6-14(19)7-4-12/h3-8,10,16,20H,1-2,9,11H2
InChIKeyUQYLXIDDOQWOEV-UHFFFAOYSA-N
MW366.69 g/mol
LogP5.11
Rot. Bonds3

About 8-bromo-N-[(4-chlorophenyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

8-bromo-N-[(4-chlorophenyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (PubChem CID 43772106) has the molecular formula C17H17BrClNO and a molecular weight of 366.69 g/mol. Its IUPAC name is 8-bromo-N-[(4-chlorophenyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.

Molecular Properties

Compound Name8-bromo-N-[(4-chlorophenyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
PubChem CID43772106
Molecular FormulaC17H17BrClNO
Molecular Weight366.69 g/mol
Exact Mass365.02
IUPAC Name8-bromo-N-[(4-chlorophenyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESClc1ccc(CNC2CCCOc3cc(Br)ccc32)cc1
InChIInChI=1S/C17H17BrClNO/c18-13-5-8-15-16(2-1-9-21-17(15)10-13)20-11-12-3-6-14(19)7-4-12/h3-8,10,16,20H,1-2,9,11H2
InChIKeyUQYLXIDDOQWOEV-UHFFFAOYSA-N
XLogP5.11
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.69
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 8-bromo-N-[(4-chlorophenyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-bromo-N-(4-chlorophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43762324
8-bromo-N-[2-(oxolan-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 61039503
8-bromo-N-(1H-imidazol-2-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 64545660
8-bromo-N-(1,2,4-oxadiazol-3-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 106392868
2-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]acetamide
CID 43754744
8-bromo-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 79352347
8-bromo-N-(3-methylbut-2-enyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 106180258
8-bromo-N-[(1-methylimidazol-2-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 63292506
N-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-N'-ethyl-N'-methylethane-1,2-diamine
CID 62635733
methyl 2-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]acetate
CID 43756909
N-benzyl-6-bromo-3,4-dihydro-2H-chromen-4-amine
CID 43757033
8-bromo-N-(3-pyrrolidin-1-ylpropyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43768368

Frequently Asked Questions

What is the IUPAC name of 8-bromo-N-[(4-chlorophenyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The IUPAC name of 8-bromo-N-[(4-chlorophenyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (CID 43772106) is 8-bromo-N-[(4-chlorophenyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.
What is the SMILES notation for 8-bromo-N-[(4-chlorophenyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The canonical SMILES for 8-bromo-N-[(4-chlorophenyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is Clc1ccc(CNC2CCCOc3cc(Br)ccc32)cc1.
What is the InChIKey of 8-bromo-N-[(4-chlorophenyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The InChIKey is UQYLXIDDOQWOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrClNO/c18-13-5-8-15-16(2-1-9-21-17(15)10-13)20-11-12-3-6-14(19)7-4-12/h3-8,10,16,20H,1-2,9,11H2.
What are the key properties of 8-bromo-N-[(4-chlorophenyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
8-bromo-N-[(4-chlorophenyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine has a molecular weight of 366.69 g/mol, XLogP of 5.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-N-[(4-chlorophenyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is sourced from PubChem (CID 43772106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).