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

C16H25BrN2O — CID 64945226

IUPAC1-(5-bromo-2-methoxyphenyl)-3-butan-2-yl-1,4-diazepane
SMILESCCC(C)C1CN(c2cc(Br)ccc2OC)CCCN1
InChIInChI=1S/C16H25BrN2O/c1-4-12(2)14-11-19(9-5-8-18-14)15-10-13(17)6-7-16(15)20-3/h6-7,10,12,14,18H,4-5,8-9,11H2,1-3H3
InChIKeyJVZIFYCLGYBOBL-UHFFFAOYSA-N
MW341.29 g/mol
LogP3.67
Rot. Bonds4

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

1-(5-bromo-2-methoxyphenyl)-3-butan-2-yl-1,4-diazepane (PubChem CID 64945226) has the molecular formula C16H25BrN2O and a molecular weight of 341.29 g/mol. Its IUPAC name is 1-(5-bromo-2-methoxyphenyl)-3-butan-2-yl-1,4-diazepane.

Molecular Properties

Compound Name1-(5-bromo-2-methoxyphenyl)-3-butan-2-yl-1,4-diazepane
PubChem CID64945226
Molecular FormulaC16H25BrN2O
Molecular Weight341.29 g/mol
Exact Mass340.12
IUPAC Name1-(5-bromo-2-methoxyphenyl)-3-butan-2-yl-1,4-diazepane
SMILESCCC(C)C1CN(c2cc(Br)ccc2OC)CCCN1
InChIInChI=1S/C16H25BrN2O/c1-4-12(2)14-11-19(9-5-8-18-14)15-10-13(17)6-7-16(15)20-3/h6-7,10,12,14,18H,4-5,8-9,11H2,1-3H3
InChIKeyJVZIFYCLGYBOBL-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

3-butan-2-yl-1-(2,5-dimethoxyphenyl)-1,4-diazepane
CID 64942271
1-(5-bromo-2-methoxyphenyl)-3-(2-methylpropyl)-1,4-diazepane
CID 64945227
1-(5-bromo-2-methoxyphenyl)-3-propyl-1,4-diazepane
CID 64945407
3-butan-2-yl-1-(4-chloro-2-methoxy-5-methylphenyl)-1,4-diazepane
CID 64944553
3-butan-2-yl-1-(2,4-dibromophenyl)piperazine
CID 64924362
1-(4-bromo-2-chlorophenyl)-3-butan-2-ylpiperazine
CID 64924314
3-butan-2-yl-1-(2-fluorophenyl)-1,4-diazepane
CID 64942519
3-butan-2-yl-1-(4-methoxy-3-methylphenyl)piperazine
CID 64926714
1-(2,4-dibromophenyl)-3-propan-2-yl-1,4-diazepane
CID 64944805
3-butan-2-yl-1-naphthalen-1-yl-1,4-diazepane
CID 64941881
3-butan-2-yl-1-(3-fluoro-4-methoxyphenyl)piperazine
CID 64925235
1-(4-bromo-3-chlorophenyl)-3-butan-2-yl-1,4-diazepane
CID 107617323

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methoxyphenyl)-3-butan-2-yl-1,4-diazepane?
The IUPAC name of 1-(5-bromo-2-methoxyphenyl)-3-butan-2-yl-1,4-diazepane (CID 64945226) is 1-(5-bromo-2-methoxyphenyl)-3-butan-2-yl-1,4-diazepane.
What is the SMILES notation for 1-(5-bromo-2-methoxyphenyl)-3-butan-2-yl-1,4-diazepane?
The canonical SMILES for 1-(5-bromo-2-methoxyphenyl)-3-butan-2-yl-1,4-diazepane is CCC(C)C1CN(c2cc(Br)ccc2OC)CCCN1.
What is the InChIKey of 1-(5-bromo-2-methoxyphenyl)-3-butan-2-yl-1,4-diazepane?
The InChIKey is JVZIFYCLGYBOBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN2O/c1-4-12(2)14-11-19(9-5-8-18-14)15-10-13(17)6-7-16(15)20-3/h6-7,10,12,14,18H,4-5,8-9,11H2,1-3H3.
What are the key properties of 1-(5-bromo-2-methoxyphenyl)-3-butan-2-yl-1,4-diazepane?
1-(5-bromo-2-methoxyphenyl)-3-butan-2-yl-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-butan-2-yl-1,4-diazepane is sourced from PubChem (CID 64945226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).