1-(2-bromo-5-methylphenyl)-3-methyl-1,4-diazepane

C13H19BrN2 — CID 82758192

IUPAC1-(2-bromo-5-methylphenyl)-3-methyl-1,4-diazepane
SMILESCc1ccc(Br)c(N2CCCNC(C)C2)c1
InChIInChI=1S/C13H19BrN2/c1-10-4-5-12(14)13(8-10)16-7-3-6-15-11(2)9-16/h4-5,8,11,15H,3,6-7,9H2,1-2H3
InChIKeyMFFATWZPLGPZBC-UHFFFAOYSA-N
MW283.21 g/mol
LogP2.95
Rot. Bonds1

About 1-(2-bromo-5-methylphenyl)-3-methyl-1,4-diazepane

1-(2-bromo-5-methylphenyl)-3-methyl-1,4-diazepane (PubChem CID 82758192) has the molecular formula C13H19BrN2 and a molecular weight of 283.21 g/mol. Its IUPAC name is 1-(2-bromo-5-methylphenyl)-3-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-(2-bromo-5-methylphenyl)-3-methyl-1,4-diazepane
PubChem CID82758192
Molecular FormulaC13H19BrN2
Molecular Weight283.21 g/mol
Exact Mass282.07
IUPAC Name1-(2-bromo-5-methylphenyl)-3-methyl-1,4-diazepane
SMILESCc1ccc(Br)c(N2CCCNC(C)C2)c1
InChIInChI=1S/C13H19BrN2/c1-10-4-5-12(14)13(8-10)16-7-3-6-15-11(2)9-16/h4-5,8,11,15H,3,6-7,9H2,1-2H3
InChIKeyMFFATWZPLGPZBC-UHFFFAOYSA-N
XLogP2.95
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.21
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-bromo-5-methylphenyl)-3-methylazetidine
CID 82757161
1-(2-bromo-4-methylphenyl)-3-propyl-1,4-diazepane
CID 64944752
1-(2-fluoro-5-methylphenyl)-4-methyl-1,5-diazocane
CID 55031715
(3S)-1-(2-chloro-4-methylphenyl)-3-methylpiperazine
CID 96801099
1-(2-bromo-5-fluorophenyl)-3-tert-butyl-1,4-diazepane
CID 107640121
3-tert-butyl-1-(2,5-dimethylphenyl)-1,4-diazepane
CID 64941132
1-(2,5-dibromophenyl)-3-phenyl-1,4-diazepane
CID 64943420
3-cyclohexyl-1-(2,5-dibromophenyl)-1,4-diazepane
CID 64943616
1-(3,5-dimethylphenyl)-3-methyl-1,4-diazocane
CID 117016333
1-(2-bromo-5-fluorophenyl)-3-(2-methylpropyl)-1,4-diazepane
CID 107640081
1-(2-bromo-5-methylphenyl)-N-methylpiperidin-4-amine
CID 82757769
(3S)-3-methyl-1-(5-methyl-2-nitrophenyl)piperazine
CID 104977584

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-methylphenyl)-3-methyl-1,4-diazepane?
The IUPAC name of 1-(2-bromo-5-methylphenyl)-3-methyl-1,4-diazepane (CID 82758192) is 1-(2-bromo-5-methylphenyl)-3-methyl-1,4-diazepane.
What is the SMILES notation for 1-(2-bromo-5-methylphenyl)-3-methyl-1,4-diazepane?
The canonical SMILES for 1-(2-bromo-5-methylphenyl)-3-methyl-1,4-diazepane is Cc1ccc(Br)c(N2CCCNC(C)C2)c1.
What is the InChIKey of 1-(2-bromo-5-methylphenyl)-3-methyl-1,4-diazepane?
The InChIKey is MFFATWZPLGPZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2/c1-10-4-5-12(14)13(8-10)16-7-3-6-15-11(2)9-16/h4-5,8,11,15H,3,6-7,9H2,1-2H3.
What are the key properties of 1-(2-bromo-5-methylphenyl)-3-methyl-1,4-diazepane?
1-(2-bromo-5-methylphenyl)-3-methyl-1,4-diazepane has a molecular weight of 283.21 g/mol, XLogP of 2.95, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-methylphenyl)-3-methyl-1,4-diazepane is sourced from PubChem (CID 82758192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).