1-(3-bromo-5-methylphenyl)-3-cyclopropyl-1,4-diazepane

C15H21BrN2 — CID 107580032

IUPAC1-(3-bromo-5-methylphenyl)-3-cyclopropyl-1,4-diazepane
SMILESCc1cc(Br)cc(N2CCCNC(C3CC3)C2)c1
InChIInChI=1S/C15H21BrN2/c1-11-7-13(16)9-14(8-11)18-6-2-5-17-15(10-18)12-3-4-12/h7-9,12,15,17H,2-6,10H2,1H3
InChIKeyNORMIZPRDXDISR-UHFFFAOYSA-N
MW309.25 g/mol
LogP3.34
Rot. Bonds2

About 1-(3-bromo-5-methylphenyl)-3-cyclopropyl-1,4-diazepane

1-(3-bromo-5-methylphenyl)-3-cyclopropyl-1,4-diazepane (PubChem CID 107580032) has the molecular formula C15H21BrN2 and a molecular weight of 309.25 g/mol. Its IUPAC name is 1-(3-bromo-5-methylphenyl)-3-cyclopropyl-1,4-diazepane.

Molecular Properties

Compound Name1-(3-bromo-5-methylphenyl)-3-cyclopropyl-1,4-diazepane
PubChem CID107580032
Molecular FormulaC15H21BrN2
Molecular Weight309.25 g/mol
Exact Mass308.09
IUPAC Name1-(3-bromo-5-methylphenyl)-3-cyclopropyl-1,4-diazepane
SMILESCc1cc(Br)cc(N2CCCNC(C3CC3)C2)c1
InChIInChI=1S/C15H21BrN2/c1-11-7-13(16)9-14(8-11)18-6-2-5-17-15(10-18)12-3-4-12/h7-9,12,15,17H,2-6,10H2,1H3
InChIKeyNORMIZPRDXDISR-UHFFFAOYSA-N
XLogP3.34
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.25
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-cyclohexyl-1-(3,5-dimethylphenyl)piperazine
CID 64925415
1-(3-bromo-5-methylphenyl)pyrrolidine
CID 53216985
3-cyclopropyl-1-(4-fluorophenyl)-1,4-diazepane
CID 64945264
1-(5-bromo-4-fluoro-2-methylphenyl)-3-cyclopropyl-1,4-diazepane
CID 107594258
1-(3,5-dimethylphenyl)-3-methyl-1,4-diazocane
CID 117016333
1-(3-bromo-5-methylphenyl)-3-ethylpiperazine
CID 107580054
3-tert-butyl-1-(3,5-dimethylphenyl)-1,4-diazepane
CID 64943909
1-(3-bromo-4-fluorophenyl)-3-cyclohexyl-1,4-diazepane
CID 104781748
3-cyclohexyl-1-(2,5-dibromophenyl)-1,4-diazepane
CID 64943616
1-(2-bromo-4,6-difluorophenyl)-3-cyclopropyl-1,4-diazepane
CID 64945171
3-cyclopropyl-1-(4-ethoxyphenyl)-1,4-diazepane
CID 64941701
3-cyclohexyl-1-pyrimidin-5-yl-1,4-diazepane
CID 107590166

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-methylphenyl)-3-cyclopropyl-1,4-diazepane?
The IUPAC name of 1-(3-bromo-5-methylphenyl)-3-cyclopropyl-1,4-diazepane (CID 107580032) is 1-(3-bromo-5-methylphenyl)-3-cyclopropyl-1,4-diazepane.
What is the SMILES notation for 1-(3-bromo-5-methylphenyl)-3-cyclopropyl-1,4-diazepane?
The canonical SMILES for 1-(3-bromo-5-methylphenyl)-3-cyclopropyl-1,4-diazepane is Cc1cc(Br)cc(N2CCCNC(C3CC3)C2)c1.
What is the InChIKey of 1-(3-bromo-5-methylphenyl)-3-cyclopropyl-1,4-diazepane?
The InChIKey is NORMIZPRDXDISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2/c1-11-7-13(16)9-14(8-11)18-6-2-5-17-15(10-18)12-3-4-12/h7-9,12,15,17H,2-6,10H2,1H3.
What are the key properties of 1-(3-bromo-5-methylphenyl)-3-cyclopropyl-1,4-diazepane?
1-(3-bromo-5-methylphenyl)-3-cyclopropyl-1,4-diazepane has a molecular weight of 309.25 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-methylphenyl)-3-cyclopropyl-1,4-diazepane is sourced from PubChem (CID 107580032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).