1-(5-bromo-2-methoxyphenyl)-3-(2-methylpropyl)-1,4-diazepane

C16H25BrN2O — CID 64945227

IUPAC1-(5-bromo-2-methoxyphenyl)-3-(2-methylpropyl)-1,4-diazepane
SMILESCOc1ccc(Br)cc1N1CCCNC(CC(C)C)C1
InChIInChI=1S/C16H25BrN2O/c1-12(2)9-14-11-19(8-4-7-18-14)15-10-13(17)5-6-16(15)20-3/h5-6,10,12,14,18H,4,7-9,11H2,1-3H3
InChIKeyYFEUBDWVCSZLGF-UHFFFAOYSA-N
MW341.29 g/mol
LogP3.67
Rot. Bonds4

About 1-(5-bromo-2-methoxyphenyl)-3-(2-methylpropyl)-1,4-diazepane

1-(5-bromo-2-methoxyphenyl)-3-(2-methylpropyl)-1,4-diazepane (PubChem CID 64945227) has the molecular formula C16H25BrN2O and a molecular weight of 341.29 g/mol. Its IUPAC name is 1-(5-bromo-2-methoxyphenyl)-3-(2-methylpropyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(5-bromo-2-methoxyphenyl)-3-(2-methylpropyl)-1,4-diazepane
PubChem CID64945227
Molecular FormulaC16H25BrN2O
Molecular Weight341.29 g/mol
Exact Mass340.12
IUPAC Name1-(5-bromo-2-methoxyphenyl)-3-(2-methylpropyl)-1,4-diazepane
SMILESCOc1ccc(Br)cc1N1CCCNC(CC(C)C)C1
InChIInChI=1S/C16H25BrN2O/c1-12(2)9-14-11-19(8-4-7-18-14)15-10-13(17)5-6-16(15)20-3/h5-6,10,12,14,18H,4,7-9,11H2,1-3H3
InChIKeyYFEUBDWVCSZLGF-UHFFFAOYSA-N
XLogP3.67
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.29
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-bromo-2-methoxyphenyl)-3-propyl-1,4-diazepane
CID 64945407
1-(5-bromo-2-methoxyphenyl)-3-butan-2-yl-1,4-diazepane
CID 64945226
1-(2-methoxy-5-methylphenyl)-3-(2-methylpropyl)piperazine
CID 64923992
1-(2-bromo-5-fluorophenyl)-3-(2-methylpropyl)-1,4-diazepane
CID 107640081
1-(4-bromo-2,3-dichlorophenyl)-3-(2-methylpropyl)-1,4-diazepane
CID 107794378
1-(4-chloro-2,5-dimethoxyphenyl)-3-(2-methylpropyl)piperazine
CID 64923704
1-(2-methylphenyl)-3-(2-methylpropyl)-1,4-diazepane
CID 64944305
1-(2-fluoro-4-methylphenyl)-3-(2-methylpropyl)-1,4-diazepane
CID 64943133
3-(2-methylpropyl)-1-phenyl-1,4-diazepane
CID 64943310
(3S)-1-(3-cyclobutyloxy-4-methoxyphenyl)-3-(2-methylpropyl)piperazine
CID 58188990
3-(2-methylpropyl)-1-(2,3,5-trifluorophenyl)-1,4-diazepane
CID 64948986
1-(6-bromonaphthalen-2-yl)-3-(2-methylpropyl)piperazine
CID 81267331

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methoxyphenyl)-3-(2-methylpropyl)-1,4-diazepane?
The IUPAC name of 1-(5-bromo-2-methoxyphenyl)-3-(2-methylpropyl)-1,4-diazepane (CID 64945227) is 1-(5-bromo-2-methoxyphenyl)-3-(2-methylpropyl)-1,4-diazepane.
What is the SMILES notation for 1-(5-bromo-2-methoxyphenyl)-3-(2-methylpropyl)-1,4-diazepane?
The canonical SMILES for 1-(5-bromo-2-methoxyphenyl)-3-(2-methylpropyl)-1,4-diazepane is COc1ccc(Br)cc1N1CCCNC(CC(C)C)C1.
What is the InChIKey of 1-(5-bromo-2-methoxyphenyl)-3-(2-methylpropyl)-1,4-diazepane?
The InChIKey is YFEUBDWVCSZLGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN2O/c1-12(2)9-14-11-19(8-4-7-18-14)15-10-13(17)5-6-16(15)20-3/h5-6,10,12,14,18H,4,7-9,11H2,1-3H3.
What are the key properties of 1-(5-bromo-2-methoxyphenyl)-3-(2-methylpropyl)-1,4-diazepane?
1-(5-bromo-2-methoxyphenyl)-3-(2-methylpropyl)-1,4-diazepane has a molecular weight of 341.29 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methoxyphenyl)-3-(2-methylpropyl)-1,4-diazepane is sourced from PubChem (CID 64945227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).