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

C15H23BrN2O — CID 64945407

IUPAC1-(5-bromo-2-methoxyphenyl)-3-propyl-1,4-diazepane
SMILESCCCC1CN(c2cc(Br)ccc2OC)CCCN1
InChIInChI=1S/C15H23BrN2O/c1-3-5-13-11-18(9-4-8-17-13)14-10-12(16)6-7-15(14)19-2/h6-7,10,13,17H,3-5,8-9,11H2,1-2H3
InChIKeySKDGBLVZCYUKSZ-UHFFFAOYSA-N
MW327.27 g/mol
LogP3.43
Rot. Bonds4

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

1-(5-bromo-2-methoxyphenyl)-3-propyl-1,4-diazepane (PubChem CID 64945407) has the molecular formula C15H23BrN2O and a molecular weight of 327.27 g/mol. Its IUPAC name is 1-(5-bromo-2-methoxyphenyl)-3-propyl-1,4-diazepane.

Molecular Properties

Compound Name1-(5-bromo-2-methoxyphenyl)-3-propyl-1,4-diazepane
PubChem CID64945407
Molecular FormulaC15H23BrN2O
Molecular Weight327.27 g/mol
Exact Mass326.10
IUPAC Name1-(5-bromo-2-methoxyphenyl)-3-propyl-1,4-diazepane
SMILESCCCC1CN(c2cc(Br)ccc2OC)CCCN1
InChIInChI=1S/C15H23BrN2O/c1-3-5-13-11-18(9-4-8-17-13)14-10-12(16)6-7-15(14)19-2/h6-7,10,13,17H,3-5,8-9,11H2,1-2H3
InChIKeySKDGBLVZCYUKSZ-UHFFFAOYSA-N
XLogP3.43
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.27
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-bromo-2-methoxyphenyl)-3-(2-methylpropyl)-1,4-diazepane
CID 64945227
1-(4-bromo-2-fluorophenyl)-3-propyl-1,4-diazepane
CID 64943768
1-(4-bromo-2-ethylphenyl)-3-propyl-1,4-diazepane
CID 81289696
1-(2-methoxy-5-methylphenyl)-3-propylpiperazine
CID 64923794
1-(5-bromo-2-methoxyphenyl)-3-butan-2-yl-1,4-diazepane
CID 64945226
1-(4-fluoro-2-methoxyphenyl)-3-propyl-1,4-diazepane
CID 64942694
1-(2-bromo-4-methylphenyl)-3-propyl-1,4-diazepane
CID 64944752
1-[4-bromo-2-(trifluoromethoxy)phenyl]-3-propylpiperazine
CID 103193691
1-(5-chloro-2,4-dimethoxyphenyl)-3-propylpiperazine
CID 64924290
1-(2,4-difluorophenyl)-3-propyl-1,4-diazepane
CID 64943890
3-propyl-1-[2-(trifluoromethoxy)phenyl]-1,4-diazepane
CID 64943289
1-(4-bromophenyl)-3-propylpiperazine
CID 64925281

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methoxyphenyl)-3-propyl-1,4-diazepane?
The IUPAC name of 1-(5-bromo-2-methoxyphenyl)-3-propyl-1,4-diazepane (CID 64945407) is 1-(5-bromo-2-methoxyphenyl)-3-propyl-1,4-diazepane.
What is the SMILES notation for 1-(5-bromo-2-methoxyphenyl)-3-propyl-1,4-diazepane?
The canonical SMILES for 1-(5-bromo-2-methoxyphenyl)-3-propyl-1,4-diazepane is CCCC1CN(c2cc(Br)ccc2OC)CCCN1.
What is the InChIKey of 1-(5-bromo-2-methoxyphenyl)-3-propyl-1,4-diazepane?
The InChIKey is SKDGBLVZCYUKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2O/c1-3-5-13-11-18(9-4-8-17-13)14-10-12(16)6-7-15(14)19-2/h6-7,10,13,17H,3-5,8-9,11H2,1-2H3.
What are the key properties of 1-(5-bromo-2-methoxyphenyl)-3-propyl-1,4-diazepane?
1-(5-bromo-2-methoxyphenyl)-3-propyl-1,4-diazepane has a molecular weight of 327.27 g/mol, XLogP of 3.43, 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-propyl-1,4-diazepane is sourced from PubChem (CID 64945407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).