3-(6-bromo-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-amine

C13H18BrNO2 — CID 117483700

IUPAC3-(6-bromo-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-amine
SMILESCc1c(CCCN)cc(Br)c2c1OCCCO2
InChIInChI=1S/C13H18BrNO2/c1-9-10(4-2-5-15)8-11(14)13-12(9)16-6-3-7-17-13/h8H,2-7,15H2,1H3
InChIKeyKKSDHJBPEXZBED-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.81
Rot. Bonds3

About 3-(6-bromo-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-amine

3-(6-bromo-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-amine (PubChem CID 117483700) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is 3-(6-bromo-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-amine.

Molecular Properties

Compound Name3-(6-bromo-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-amine
PubChem CID117483700
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name3-(6-bromo-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-amine
SMILESCc1c(CCCN)cc(Br)c2c1OCCCO2
InChIInChI=1S/C13H18BrNO2/c1-9-10(4-2-5-15)8-11(14)13-12(9)16-6-3-7-17-13/h8H,2-7,15H2,1H3
InChIKeyKKSDHJBPEXZBED-UHFFFAOYSA-N
XLogP2.81
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

O-[2-(5-bromo-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]hydroxylamine
CID 117464905
1-(6-bromo-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-2-one
CID 117481672
2-(5-bromo-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methylethanamine
CID 117461082
2-(6-bromo-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-amine
CID 117483710
3-(9-bromo-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)propan-1-amine
CID 82249651
1-(5-bromo-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-one
CID 117458780
2-(9-bromo-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 117484958
6-(3-aminopropyl)-4-bromo-2,3-dimethylphenol
CID 83901624
3-(6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine
CID 117343355
4-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butan-1-amine
CID 117483666
3-(7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propan-1-amine
CID 117319788
3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine
CID 117356326

Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-amine?
The IUPAC name of 3-(6-bromo-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-amine (CID 117483700) is 3-(6-bromo-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-amine.
What is the SMILES notation for 3-(6-bromo-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-amine?
The canonical SMILES for 3-(6-bromo-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-amine is Cc1c(CCCN)cc(Br)c2c1OCCCO2.
What is the InChIKey of 3-(6-bromo-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-amine?
The InChIKey is KKSDHJBPEXZBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-9-10(4-2-5-15)8-11(14)13-12(9)16-6-3-7-17-13/h8H,2-7,15H2,1H3.
What are the key properties of 3-(6-bromo-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-amine?
3-(6-bromo-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-amine has a molecular weight of 300.20 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-amine is sourced from PubChem (CID 117483700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).