8-bromo-N-(2-methylpropoxy)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

C14H20BrNO2 — CID 82711404

IUPAC8-bromo-N-(2-methylpropoxy)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCC(C)CONC1CCCOc2cc(Br)ccc21
InChIInChI=1S/C14H20BrNO2/c1-10(2)9-18-16-13-4-3-7-17-14-8-11(15)5-6-12(13)14/h5-6,8,10,13,16H,3-4,7,9H2,1-2H3
InChIKeyGHDOCDFLZPMAEI-UHFFFAOYSA-N
MW314.22 g/mol
LogP3.84
Rot. Bonds4

About 8-bromo-N-(2-methylpropoxy)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

8-bromo-N-(2-methylpropoxy)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (PubChem CID 82711404) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is 8-bromo-N-(2-methylpropoxy)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.

Molecular Properties

Compound Name8-bromo-N-(2-methylpropoxy)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
PubChem CID82711404
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name8-bromo-N-(2-methylpropoxy)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCC(C)CONC1CCCOc2cc(Br)ccc21
InChIInChI=1S/C14H20BrNO2/c1-10(2)9-18-16-13-4-3-7-17-14-8-11(15)5-6-12(13)14/h5-6,8,10,13,16H,3-4,7,9H2,1-2H3
InChIKeyGHDOCDFLZPMAEI-UHFFFAOYSA-N
XLogP3.84
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-Bromo-2-methoxy-phenyl)-1-methyl-ethylamine
CID 13547422
2-(4-Bromo-2-methoxyphenyl)ethanamine
CID 15128236
8-Bromo-7-methoxy-2,3,4,5-tetrahydrobenzo[b]oxepin-4-amine
CID 44567540
4-Bromo-2-methoxy-alpha-methylbenzenemethanamine
CID 18699242
3-[2-(1-Aminoethyl)-5-bromophenoxy]propan-1-ol
CID 82976015
(4-Bromo-2-methoxyphenyl)methanamine
CID 22556940
1-(4-Bromo-2,5-dimethoxyphenyl)ethanamine
CID 4530325
6-Bromo-2,3-dihydro-1-benzofuran-3-amine hydrochloride
CID 44630737
N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 71756271
(4-Bromo-2-methoxyphenyl)methanamine hydrochloride
CID 137965708
7-Bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-amine hydrochloride
CID 137971712
6-bromo-N-(2-methylpropyl)-2,3-dihydro-1-benzofuran-3-amine
CID 155819969

Frequently Asked Questions

What is the IUPAC name of 8-bromo-N-(2-methylpropoxy)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The IUPAC name of 8-bromo-N-(2-methylpropoxy)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (CID 82711404) is 8-bromo-N-(2-methylpropoxy)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.
What is the SMILES notation for 8-bromo-N-(2-methylpropoxy)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The canonical SMILES for 8-bromo-N-(2-methylpropoxy)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is CC(C)CONC1CCCOc2cc(Br)ccc21.
What is the InChIKey of 8-bromo-N-(2-methylpropoxy)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The InChIKey is GHDOCDFLZPMAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-10(2)9-18-16-13-4-3-7-17-14-8-11(15)5-6-12(13)14/h5-6,8,10,13,16H,3-4,7,9H2,1-2H3.
What are the key properties of 8-bromo-N-(2-methylpropoxy)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
8-bromo-N-(2-methylpropoxy)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine has a molecular weight of 314.22 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-N-(2-methylpropoxy)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is sourced from PubChem (CID 82711404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).