(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)methanamine

C11H14BrNO — CID 82245482

IUPAC(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)methanamine
SMILESNCC1CCCOc2cc(Br)ccc21
InChIInChI=1S/C11H14BrNO/c12-9-3-4-10-8(7-13)2-1-5-14-11(10)6-9/h3-4,6,8H,1-2,5,7,13H2
InChIKeyHOUBIZIYUOZNEK-UHFFFAOYSA-N
MW256.14 g/mol
LogP2.66
Rot. Bonds1

About (8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)methanamine

(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)methanamine (PubChem CID 82245482) has the molecular formula C11H14BrNO and a molecular weight of 256.14 g/mol. Its IUPAC name is (8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)methanamine.

Molecular Properties

Compound Name(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)methanamine
PubChem CID82245482
Molecular FormulaC11H14BrNO
Molecular Weight256.14 g/mol
Exact Mass255.03
IUPAC Name(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)methanamine
SMILESNCC1CCCOc2cc(Br)ccc21
InChIInChI=1S/C11H14BrNO/c12-9-3-4-10-8(7-13)2-1-5-14-11(10)6-9/h3-4,6,8H,1-2,5,7,13H2
InChIKeyHOUBIZIYUOZNEK-UHFFFAOYSA-N
XLogP2.66
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.14
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4R)-7-bromo-3,4-dihydro-2H-chromen-4-amine;hydrochloride
CID 91844840
1-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)ethanamine
CID 82247422
(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)methanamine
CID 82241121
8-bromo-2,3,4,5-tetrahydro-1-benzoxepine-5-carboxylic acid
CID 82247533
2-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]acetamide
CID 43754744
2-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)oxy]ethanol
CID 131472643
[7-(4-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]methanamine
CID 118597841
(7-phenyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)methanamine
CID 82245192
[(4R)-3,4-dihydro-2H-chromen-4-yl]methanamine
CID 51887493
[(4S)-3,4-dihydro-2H-chromen-4-yl]methanamine
CID 51887495
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

Frequently Asked Questions

What is the IUPAC name of (8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)methanamine?
The IUPAC name of (8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)methanamine (CID 82245482) is (8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)methanamine.
What is the SMILES notation for (8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)methanamine?
The canonical SMILES for (8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)methanamine is NCC1CCCOc2cc(Br)ccc21.
What is the InChIKey of (8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)methanamine?
The InChIKey is HOUBIZIYUOZNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO/c12-9-3-4-10-8(7-13)2-1-5-14-11(10)6-9/h3-4,6,8H,1-2,5,7,13H2.
What are the key properties of (8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)methanamine?
(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)methanamine has a molecular weight of 256.14 g/mol, XLogP of 2.66, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)methanamine is sourced from PubChem (CID 82245482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).