2-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]benzonitrile

C17H15BrN2O — CID 43762427

IUPAC2-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]benzonitrile
SMILESN#Cc1ccccc1NC1CCCOc2cc(Br)ccc21
InChIInChI=1S/C17H15BrN2O/c18-13-7-8-14-16(6-3-9-21-17(14)10-13)20-15-5-2-1-4-12(15)11-19/h1-2,4-5,7-8,10,16,20H,3,6,9H2
InChIKeyZMXVKZMBYWXOAX-UHFFFAOYSA-N
MW343.22 g/mol
LogP4.65
Rot. Bonds2

About 2-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]benzonitrile

2-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]benzonitrile (PubChem CID 43762427) has the molecular formula C17H15BrN2O and a molecular weight of 343.22 g/mol. Its IUPAC name is 2-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]benzonitrile.

Molecular Properties

Compound Name2-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]benzonitrile
PubChem CID43762427
Molecular FormulaC17H15BrN2O
Molecular Weight343.22 g/mol
Exact Mass342.04
IUPAC Name2-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]benzonitrile
SMILESN#Cc1ccccc1NC1CCCOc2cc(Br)ccc21
InChIInChI=1S/C17H15BrN2O/c18-13-7-8-14-16(6-3-9-21-17(14)10-13)20-15-5-2-1-4-12(15)11-19/h1-2,4-5,7-8,10,16,20H,3,6,9H2
InChIKeyZMXVKZMBYWXOAX-UHFFFAOYSA-N
XLogP4.65
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-(3,4-dihydro-2H-chromen-4-ylamino)benzonitrile
CID 82707909
8-bromo-N-(2,4-dimethylphenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43755767
8-bromo-N-(2-bromo-4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43772561
8-bromo-N-(4-fluoro-2-methylphenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43764933
8-bromo-N-(2-chloro-4-iodophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43788821
8-bromo-N-(4-chlorophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43762324
8-bromo-N-(4-iodophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43773279
4-bromo-2-(2,3-dihydro-1-benzofuran-3-ylamino)benzonitrile
CID 114901907
N-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1,3-thiazol-2-amine
CID 79048051
N-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2,5-dimethylpyrrol-1-amine
CID 79090136
8-bromo-N-(oxan-3-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 63360437
8-bromo-N-[2-(oxolan-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 61039503

Frequently Asked Questions

What is the IUPAC name of 2-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]benzonitrile?
The IUPAC name of 2-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]benzonitrile (CID 43762427) is 2-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]benzonitrile.
What is the SMILES notation for 2-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]benzonitrile?
The canonical SMILES for 2-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]benzonitrile is N#Cc1ccccc1NC1CCCOc2cc(Br)ccc21.
What is the InChIKey of 2-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]benzonitrile?
The InChIKey is ZMXVKZMBYWXOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O/c18-13-7-8-14-16(6-3-9-21-17(14)10-13)20-15-5-2-1-4-12(15)11-19/h1-2,4-5,7-8,10,16,20H,3,6,9H2.
What are the key properties of 2-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]benzonitrile?
2-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]benzonitrile has a molecular weight of 343.22 g/mol, XLogP of 4.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]benzonitrile is sourced from PubChem (CID 43762427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).