1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-ethylhexan-1-amine

C16H24BrNO2 — CID 43330349

IUPAC1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-ethylhexan-1-amine
SMILESCCCCC(CC)C(N)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C16H24BrNO2/c1-3-5-6-11(4-2)16(18)12-9-14-15(10-13(12)17)20-8-7-19-14/h9-11,16H,3-8,18H2,1-2H3
InChIKeyOBUVGGKVLSDWNH-UHFFFAOYSA-N
MW342.28 g/mol
LogP4.44
Rot. Bonds6

About 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-ethylhexan-1-amine

1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-ethylhexan-1-amine (PubChem CID 43330349) has the molecular formula C16H24BrNO2 and a molecular weight of 342.28 g/mol. Its IUPAC name is 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-ethylhexan-1-amine.

Molecular Properties

Compound Name1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-ethylhexan-1-amine
PubChem CID43330349
Molecular FormulaC16H24BrNO2
Molecular Weight342.28 g/mol
Exact Mass341.10
IUPAC Name1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-ethylhexan-1-amine
SMILESCCCCC(CC)C(N)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C16H24BrNO2/c1-3-5-6-11(4-2)16(18)12-9-14-15(10-13(12)17)20-8-7-19-14/h9-11,16H,3-8,18H2,1-2H3
InChIKeyOBUVGGKVLSDWNH-UHFFFAOYSA-N
XLogP4.44
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-bromo-8-(1-bromo-2-ethylhexyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 63441375
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-amine
CID 43131945
(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)hexan-1-amine
CID 171213184
2-ethyl-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,3-diamine
CID 116945494
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methylheptan-1-amine
CID 114752364
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-ethyl-N-methylbutan-1-amine
CID 43486257
1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)butan-1-amine
CID 43152851
(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)butan-1-amine;hydrochloride
CID 171213180
6-bromo-7-(1-chloro-4-methylpentyl)-2,3-dihydro-1,4-benzodioxine
CID 63433116
7-bromo-8-(1-chloroheptyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 114753517
2-amino-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)hexanamide
CID 60852954
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-ethyl-2-methylbutan-1-amine
CID 43492661

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-ethylhexan-1-amine?
The IUPAC name of 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-ethylhexan-1-amine (CID 43330349) is 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-ethylhexan-1-amine.
What is the SMILES notation for 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-ethylhexan-1-amine?
The canonical SMILES for 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-ethylhexan-1-amine is CCCCC(CC)C(N)c1cc2c(cc1Br)OCCO2.
What is the InChIKey of 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-ethylhexan-1-amine?
The InChIKey is OBUVGGKVLSDWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO2/c1-3-5-6-11(4-2)16(18)12-9-14-15(10-13(12)17)20-8-7-19-14/h9-11,16H,3-8,18H2,1-2H3.
What are the key properties of 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-ethylhexan-1-amine?
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-ethylhexan-1-amine has a molecular weight of 342.28 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-ethylhexan-1-amine is sourced from PubChem (CID 43330349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).