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

C16H24BrNO2 — CID 79830943

IUPAC3-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethyl-3-methylbutan-1-amine
SMILESCCNCCC(C)(C)c1cc2c(cc1Br)OCCCO2
InChIInChI=1S/C16H24BrNO2/c1-4-18-7-6-16(2,3)12-10-14-15(11-13(12)17)20-9-5-8-19-14/h10-11,18H,4-9H2,1-3H3
InChIKeyZNIKOJNOIWVIAI-UHFFFAOYSA-N
MW342.28 g/mol
LogP3.89
Rot. Bonds5

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

3-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethyl-3-methylbutan-1-amine (PubChem CID 79830943) has the molecular formula C16H24BrNO2 and a molecular weight of 342.28 g/mol. Its IUPAC name is 3-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethyl-3-methylbutan-1-amine.

Molecular Properties

Compound Name3-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethyl-3-methylbutan-1-amine
PubChem CID79830943
Molecular FormulaC16H24BrNO2
Molecular Weight342.28 g/mol
Exact Mass341.10
IUPAC Name3-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethyl-3-methylbutan-1-amine
SMILESCCNCCC(C)(C)c1cc2c(cc1Br)OCCCO2
InChIInChI=1S/C16H24BrNO2/c1-4-18-7-6-16(2,3)12-10-14-15(11-13(12)17)20-9-5-8-19-14/h10-11,18H,4-9H2,1-3H3
InChIKeyZNIKOJNOIWVIAI-UHFFFAOYSA-N
XLogP3.89
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 53.89
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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Related Compounds

3-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-ethyl-3-methylbutan-1-amine
CID 104545065
3-(2,3-dihydro-1-benzofuran-5-yl)-N-ethyl-3-methylbutan-1-amine
CID 79830115
3-(4-bromophenyl)-N-ethyl-3-methylbutan-1-amine
CID 79829851
4-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-tert-butylbutan-1-amine
CID 65305582
N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine
CID 60685789
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]ethanamine
CID 43143973
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethyl-2,2-dimethylbutan-1-amine
CID 65309028
5-bromo-6-(2-fluoropropan-2-yl)-1,3-benzodioxole
CID 84710382
2-(6-bromo-1,3-benzodioxol-5-yl)propan-2-ol
CID 84709686
3-(5-bromo-2-ethoxyphenyl)-N-ethyl-3-methylbutan-1-amine
CID 79829866
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethyl-N'-methylethane-1,2-diamine
CID 115205692
2-(8-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropan-1-ol
CID 117379576

Frequently Asked Questions

What is the IUPAC name of 3-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethyl-3-methylbutan-1-amine?
The IUPAC name of 3-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethyl-3-methylbutan-1-amine (CID 79830943) is 3-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethyl-3-methylbutan-1-amine.
What is the SMILES notation for 3-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethyl-3-methylbutan-1-amine?
The canonical SMILES for 3-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethyl-3-methylbutan-1-amine is CCNCCC(C)(C)c1cc2c(cc1Br)OCCCO2.
What is the InChIKey of 3-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethyl-3-methylbutan-1-amine?
The InChIKey is ZNIKOJNOIWVIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO2/c1-4-18-7-6-16(2,3)12-10-14-15(11-13(12)17)20-9-5-8-19-14/h10-11,18H,4-9H2,1-3H3.
What are the key properties of 3-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethyl-3-methylbutan-1-amine?
3-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethyl-3-methylbutan-1-amine has a molecular weight of 342.28 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethyl-3-methylbutan-1-amine is sourced from PubChem (CID 79830943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).