9-bromo-N,7-dimethoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

C12H16BrNO3 — CID 104831086

IUPAC9-bromo-N,7-dimethoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCONC1CCCOc2c(Br)cc(OC)cc21
InChIInChI=1S/C12H16BrNO3/c1-15-8-6-9-11(14-16-2)4-3-5-17-12(9)10(13)7-8/h6-7,11,14H,3-5H2,1-2H3
InChIKeyPMSAQNOYUNJBNS-UHFFFAOYSA-N
MW302.17 g/mol
LogP2.82
Rot. Bonds3

About 9-bromo-N,7-dimethoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

9-bromo-N,7-dimethoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (PubChem CID 104831086) has the molecular formula C12H16BrNO3 and a molecular weight of 302.17 g/mol. Its IUPAC name is 9-bromo-N,7-dimethoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.

Molecular Properties

Compound Name9-bromo-N,7-dimethoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
PubChem CID104831086
Molecular FormulaC12H16BrNO3
Molecular Weight302.17 g/mol
Exact Mass301.03
IUPAC Name9-bromo-N,7-dimethoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCONC1CCCOc2c(Br)cc(OC)cc21
InChIInChI=1S/C12H16BrNO3/c1-15-8-6-9-11(14-16-2)4-3-5-17-12(9)10(13)7-8/h6-7,11,14H,3-5H2,1-2H3
InChIKeyPMSAQNOYUNJBNS-UHFFFAOYSA-N
XLogP2.82
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-N,7-dimethoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The IUPAC name of 9-bromo-N,7-dimethoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (CID 104831086) is 9-bromo-N,7-dimethoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.
What is the SMILES notation for 9-bromo-N,7-dimethoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The canonical SMILES for 9-bromo-N,7-dimethoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is CONC1CCCOc2c(Br)cc(OC)cc21.
What is the InChIKey of 9-bromo-N,7-dimethoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The InChIKey is PMSAQNOYUNJBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3/c1-15-8-6-9-11(14-16-2)4-3-5-17-12(9)10(13)7-8/h6-7,11,14H,3-5H2,1-2H3.
What are the key properties of 9-bromo-N,7-dimethoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
9-bromo-N,7-dimethoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine has a molecular weight of 302.17 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-N,7-dimethoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is sourced from PubChem (CID 104831086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).