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

C16H24BrNO2 — CID 114752364

IUPAC1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methylheptan-1-amine
SMILESCCCCCCC(NC)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C16H24BrNO2/c1-3-4-5-6-7-14(18-2)12-10-15-16(11-13(12)17)20-9-8-19-15/h10-11,14,18H,3-9H2,1-2H3
InChIKeyABFUKUWLWYFQQX-UHFFFAOYSA-N
MW342.28 g/mol
LogP4.45
Rot. Bonds7

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

1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methylheptan-1-amine (PubChem CID 114752364) 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)-N-methylheptan-1-amine.

Molecular Properties

Compound Name1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methylheptan-1-amine
PubChem CID114752364
Molecular FormulaC16H24BrNO2
Molecular Weight342.28 g/mol
Exact Mass341.10
IUPAC Name1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methylheptan-1-amine
SMILESCCCCCCC(NC)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C16H24BrNO2/c1-3-4-5-6-7-14(18-2)12-10-15-16(11-13(12)17)20-9-8-19-15/h10-11,14,18H,3-9H2,1-2H3
InChIKeyABFUKUWLWYFQQX-UHFFFAOYSA-N
XLogP4.45
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 54.45
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

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyloctan-1-amine
CID 43483285
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylnonan-1-amine
CID 65447633
1-(2,5-dibromo-4-methylphenyl)-N-methyloctan-1-amine
CID 81473844
1-(2,5-dibromo-4-methylphenyl)-N-methyldecan-1-amine
CID 81473717
7-bromo-8-(1-chloroheptyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 114753517
1-(2-bromo-4-methylphenyl)-N-methylundecan-1-amine
CID 115845869
(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)hexan-1-amine
CID 171213184
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-ethylhexan-1-amine
CID 43330349
1-(2-bromo-5-fluorophenyl)-N-methylhexan-1-amine
CID 115837109
1-(2-bromo-5-methoxyphenyl)-N-methyldecan-1-amine
CID 105124484
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-ethyl-N-methylbutan-1-amine
CID 43486257
1-(2,3-dihydro-1-benzofuran-5-yl)-N-methylnonan-1-amine
CID 65450080

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methylheptan-1-amine?
The IUPAC name of 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methylheptan-1-amine (CID 114752364) is 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methylheptan-1-amine.
What is the SMILES notation for 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methylheptan-1-amine?
The canonical SMILES for 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methylheptan-1-amine is CCCCCCC(NC)c1cc2c(cc1Br)OCCO2.
What is the InChIKey of 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methylheptan-1-amine?
The InChIKey is ABFUKUWLWYFQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO2/c1-3-4-5-6-7-14(18-2)12-10-15-16(11-13(12)17)20-9-8-19-15/h10-11,14,18H,3-9H2,1-2H3.
What are the key properties of 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methylheptan-1-amine?
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methylheptan-1-amine has a molecular weight of 342.28 g/mol, XLogP of 4.45, 7 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)-N-methylheptan-1-amine is sourced from PubChem (CID 114752364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).