9-bromo-N-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

C13H18BrNO — CID 43512414

IUPAC9-bromo-N-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCC(C)NC1CCCOc2c(Br)cccc21
InChIInChI=1S/C13H18BrNO/c1-9(2)15-12-7-4-8-16-13-10(12)5-3-6-11(13)14/h3,5-6,9,12,15H,4,7-8H2,1-2H3
InChIKeyPBAUVFPABMAQAC-UHFFFAOYSA-N
MW284.20 g/mol
LogP3.66
Rot. Bonds2

About 9-bromo-N-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

9-bromo-N-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (PubChem CID 43512414) has the molecular formula C13H18BrNO and a molecular weight of 284.20 g/mol. Its IUPAC name is 9-bromo-N-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.

Molecular Properties

Compound Name9-bromo-N-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
PubChem CID43512414
Molecular FormulaC13H18BrNO
Molecular Weight284.20 g/mol
Exact Mass283.06
IUPAC Name9-bromo-N-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCC(C)NC1CCCOc2c(Br)cccc21
InChIInChI=1S/C13H18BrNO/c1-9(2)15-12-7-4-8-16-13-10(12)5-3-6-11(13)14/h3,5-6,9,12,15H,4,7-8H2,1-2H3
InChIKeyPBAUVFPABMAQAC-UHFFFAOYSA-N
XLogP3.66
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.20
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Launch Full Analysis

Related Compounds

9-methyl-N-(3-methylbutan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43773923
6-bromo-9-methyl-N-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 107285280
N-(3,3-dimethylbutan-2-yl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 104827930
N-[(1R)-1-cyclopentylethyl]-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 81395681
9-methyl-N-(4-methylpentan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43775765
N-[(1S)-1-cyclohexylethyl]-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 81390991
methyl (2S)-2-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]propanoate
CID 43786783
8-bromo-7-fluoro-N-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 83234979
9-methyl-N-(1-methylsulfonylpropan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 64630387
9-butan-2-yl-N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 81479748
9-methyl-N-(1-methylsulfinylpropan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 104537553
9-butan-2-yl-N-ethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43512504

Frequently Asked Questions

What is the IUPAC name of 9-bromo-N-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The IUPAC name of 9-bromo-N-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (CID 43512414) is 9-bromo-N-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.
What is the SMILES notation for 9-bromo-N-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The canonical SMILES for 9-bromo-N-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is CC(C)NC1CCCOc2c(Br)cccc21.
What is the InChIKey of 9-bromo-N-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The InChIKey is PBAUVFPABMAQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO/c1-9(2)15-12-7-4-8-16-13-10(12)5-3-6-11(13)14/h3,5-6,9,12,15H,4,7-8H2,1-2H3.
What are the key properties of 9-bromo-N-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
9-bromo-N-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine has a molecular weight of 284.20 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-N-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is sourced from PubChem (CID 43512414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).