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

C15H18BrN3O — CID 63292506

IUPAC8-bromo-N-[(1-methylimidazol-2-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCn1ccnc1CNC1CCCOc2cc(Br)ccc21
InChIInChI=1S/C15H18BrN3O/c1-19-7-6-17-15(19)10-18-13-3-2-8-20-14-9-11(16)4-5-12(13)14/h4-7,9,13,18H,2-3,8,10H2,1H3
InChIKeyKBJXQMUQZKNPTI-UHFFFAOYSA-N
MW336.23 g/mol
LogP3.19
Rot. Bonds3

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

8-bromo-N-[(1-methylimidazol-2-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (PubChem CID 63292506) has the molecular formula C15H18BrN3O and a molecular weight of 336.23 g/mol. Its IUPAC name is 8-bromo-N-[(1-methylimidazol-2-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.

Molecular Properties

Compound Name8-bromo-N-[(1-methylimidazol-2-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
PubChem CID63292506
Molecular FormulaC15H18BrN3O
Molecular Weight336.23 g/mol
Exact Mass335.06
IUPAC Name8-bromo-N-[(1-methylimidazol-2-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCn1ccnc1CNC1CCCOc2cc(Br)ccc21
InChIInChI=1S/C15H18BrN3O/c1-19-7-6-17-15(19)10-18-13-3-2-8-20-14-9-11(16)4-5-12(13)14/h4-7,9,13,18H,2-3,8,10H2,1H3
InChIKeyKBJXQMUQZKNPTI-UHFFFAOYSA-N
XLogP3.19
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
8-bromo-N-[(4-chlorophenyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43772106
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-(3-pyrrolidin-1-ylpropyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43768368
8-bromo-N-(2,2-diethoxyethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 79537976
8-bromo-N-[2-(4-methylpyrazol-1-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 103871899
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-(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

Frequently Asked Questions

What is the IUPAC name of 8-bromo-N-[(1-methylimidazol-2-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The IUPAC name of 8-bromo-N-[(1-methylimidazol-2-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (CID 63292506) is 8-bromo-N-[(1-methylimidazol-2-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.
What is the SMILES notation for 8-bromo-N-[(1-methylimidazol-2-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The canonical SMILES for 8-bromo-N-[(1-methylimidazol-2-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is Cn1ccnc1CNC1CCCOc2cc(Br)ccc21.
What is the InChIKey of 8-bromo-N-[(1-methylimidazol-2-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The InChIKey is KBJXQMUQZKNPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O/c1-19-7-6-17-15(19)10-18-13-3-2-8-20-14-9-11(16)4-5-12(13)14/h4-7,9,13,18H,2-3,8,10H2,1H3.
What are the key properties of 8-bromo-N-[(1-methylimidazol-2-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
8-bromo-N-[(1-methylimidazol-2-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine has a molecular weight of 336.23 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-N-[(1-methylimidazol-2-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is sourced from PubChem (CID 63292506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).