4-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methylbutan-1-amine

C14H20BrNO2 — CID 65305528

IUPAC4-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methylbutan-1-amine
SMILESCNCCCCc1cc2c(cc1Br)OCCCO2
InChIInChI=1S/C14H20BrNO2/c1-16-6-3-2-5-11-9-13-14(10-12(11)15)18-8-4-7-17-13/h9-10,16H,2-8H2,1H3
InChIKeyYVSYVMZDVHTIEF-UHFFFAOYSA-N
MW314.22 g/mol
LogP3.15
Rot. Bonds5

About 4-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methylbutan-1-amine

4-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methylbutan-1-amine (PubChem CID 65305528) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is 4-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methylbutan-1-amine.

Molecular Properties

Compound Name4-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methylbutan-1-amine
PubChem CID65305528
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name4-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methylbutan-1-amine
SMILESCNCCCCc1cc2c(cc1Br)OCCCO2
InChIInChI=1S/C14H20BrNO2/c1-16-6-3-2-5-11-9-13-14(10-12(11)15)18-8-4-7-17-13/h9-10,16H,2-8H2,1H3
InChIKeyYVSYVMZDVHTIEF-UHFFFAOYSA-N
XLogP3.15
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methylbutan-1-amine?
The IUPAC name of 4-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methylbutan-1-amine (CID 65305528) is 4-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methylbutan-1-amine.
What is the SMILES notation for 4-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methylbutan-1-amine?
The canonical SMILES for 4-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methylbutan-1-amine is CNCCCCc1cc2c(cc1Br)OCCCO2.
What is the InChIKey of 4-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methylbutan-1-amine?
The InChIKey is YVSYVMZDVHTIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-16-6-3-2-5-11-9-13-14(10-12(11)15)18-8-4-7-17-13/h9-10,16H,2-8H2,1H3.
What are the key properties of 4-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methylbutan-1-amine?
4-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methylbutan-1-amine has a molecular weight of 314.22 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methylbutan-1-amine is sourced from PubChem (CID 65305528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).