[2-bromo-6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)phenyl]methanamine

C16H17BrN2O — CID 114879674

IUPAC[2-bromo-6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)phenyl]methanamine
SMILESNCc1c(Br)cccc1N1CCOc2ccccc2C1
InChIInChI=1S/C16H17BrN2O/c17-14-5-3-6-15(13(14)10-18)19-8-9-20-16-7-2-1-4-12(16)11-19/h1-7H,8-11,18H2
InChIKeyHKPVTDFFLUEJBH-UHFFFAOYSA-N
MW333.23 g/mol
LogP3.31
Rot. Bonds2

About [2-bromo-6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)phenyl]methanamine

[2-bromo-6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)phenyl]methanamine (PubChem CID 114879674) has the molecular formula C16H17BrN2O and a molecular weight of 333.23 g/mol. Its IUPAC name is [2-bromo-6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)phenyl]methanamine.

Molecular Properties

Compound Name[2-bromo-6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)phenyl]methanamine
PubChem CID114879674
Molecular FormulaC16H17BrN2O
Molecular Weight333.23 g/mol
Exact Mass332.05
IUPAC Name[2-bromo-6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)phenyl]methanamine
SMILESNCc1c(Br)cccc1N1CCOc2ccccc2C1
InChIInChI=1S/C16H17BrN2O/c17-14-5-3-6-15(13(14)10-18)19-8-9-20-16-7-2-1-4-12(16)11-19/h1-7H,8-11,18H2
InChIKeyHKPVTDFFLUEJBH-UHFFFAOYSA-N
XLogP3.31
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.23
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-fluoroaniline
CID 66112114
4-(3-bromo-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 63190723
[2-bromo-6-(4,4-dimethylpiperidin-1-yl)phenyl]methanamine
CID 114879651
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzonitrile
CID 60968039
2-amino-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzonitrile
CID 104716737
(1S)-1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)phenyl]propan-1-ol
CID 103960137
4-(5-bromopyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 66319749
(1S)-1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-fluorophenyl]ethanamine
CID 63369049
1-[2-(aminomethyl)-3-bromophenyl]piperidin-4-ol
CID 114879416
4-chloro-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)aniline
CID 115468958
4-[2-(aminomethyl)-3-bromophenyl]-1,4-diazepan-2-one
CID 114879712
[2-bromo-6-(2,2,6,6-tetramethylmorpholin-4-yl)phenyl]methanamine
CID 102742897

Frequently Asked Questions

What is the IUPAC name of [2-bromo-6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)phenyl]methanamine?
The IUPAC name of [2-bromo-6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)phenyl]methanamine (CID 114879674) is [2-bromo-6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)phenyl]methanamine.
What is the SMILES notation for [2-bromo-6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)phenyl]methanamine?
The canonical SMILES for [2-bromo-6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)phenyl]methanamine is NCc1c(Br)cccc1N1CCOc2ccccc2C1.
What is the InChIKey of [2-bromo-6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)phenyl]methanamine?
The InChIKey is HKPVTDFFLUEJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O/c17-14-5-3-6-15(13(14)10-18)19-8-9-20-16-7-2-1-4-12(16)11-19/h1-7H,8-11,18H2.
What are the key properties of [2-bromo-6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)phenyl]methanamine?
[2-bromo-6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)phenyl]methanamine has a molecular weight of 333.23 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)phenyl]methanamine is sourced from PubChem (CID 114879674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).