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

C16H24BrNO2 — CID 43497425

IUPAC1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-methyl-N-propylpropan-1-amine
SMILESCCCNC(c1cc2c(cc1Br)OCCCO2)C(C)C
InChIInChI=1S/C16H24BrNO2/c1-4-6-18-16(11(2)3)12-9-14-15(10-13(12)17)20-8-5-7-19-14/h9-11,16,18H,4-8H2,1-3H3
InChIKeyIVAMXPASYZFFDM-UHFFFAOYSA-N
MW342.28 g/mol
LogP4.31
Rot. Bonds5

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

1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-methyl-N-propylpropan-1-amine (PubChem CID 43497425) has the molecular formula C16H24BrNO2 and a molecular weight of 342.28 g/mol. Its IUPAC name is 1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-methyl-N-propylpropan-1-amine.

Molecular Properties

Compound Name1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-methyl-N-propylpropan-1-amine
PubChem CID43497425
Molecular FormulaC16H24BrNO2
Molecular Weight342.28 g/mol
Exact Mass341.10
IUPAC Name1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-methyl-N-propylpropan-1-amine
SMILESCCCNC(c1cc2c(cc1Br)OCCCO2)C(C)C
InChIInChI=1S/C16H24BrNO2/c1-4-6-18-16(11(2)3)12-9-14-15(10-13(12)17)20-8-5-7-19-14/h9-11,16,18H,4-8H2,1-3H3
InChIKeyIVAMXPASYZFFDM-UHFFFAOYSA-N
XLogP4.31
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 ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-methyl-N-propylpropan-1-amine with MolForge

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Related Compounds

7-bromo-8-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine
CID 84712960
1-(2-bromo-4,5-diethoxyphenyl)-2-methyl-N-propylpropan-1-amine
CID 43497418
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-ethyl-2-methylbutan-1-amine
CID 43492661
1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)butan-1-amine
CID 43152851
N-[1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethyl]propanamide
CID 4280356
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)-3-methylpentan-1-amine
CID 114874205
1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-propylpentan-1-amine
CID 43497464
7-bromo-8-(1-chloro-4-methylpentyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 63433286
7-bromo-8-(1-chloroheptyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 114753517
5-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-propan-2-ylpentan-1-amine
CID 65305532
1-(2,5-dibromothiophen-3-yl)-2-methyl-N-propylpropan-1-amine
CID 43497851

Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-methyl-N-propylpropan-1-amine?
The IUPAC name of 1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-methyl-N-propylpropan-1-amine (CID 43497425) is 1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-methyl-N-propylpropan-1-amine.
What is the SMILES notation for 1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-methyl-N-propylpropan-1-amine?
The canonical SMILES for 1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-methyl-N-propylpropan-1-amine is CCCNC(c1cc2c(cc1Br)OCCCO2)C(C)C.
What is the InChIKey of 1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-methyl-N-propylpropan-1-amine?
The InChIKey is IVAMXPASYZFFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO2/c1-4-6-18-16(11(2)3)12-9-14-15(10-13(12)17)20-8-5-7-19-14/h9-11,16,18H,4-8H2,1-3H3.
What are the key properties of 1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-methyl-N-propylpropan-1-amine?
1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-methyl-N-propylpropan-1-amine has a molecular weight of 342.28 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-methyl-N-propylpropan-1-amine is sourced from PubChem (CID 43497425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).