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

C13H19BrN2 — CID 82307433

IUPAC1-(3-bromo-4-methylphenyl)-2-methyl-1,4-diazepane
SMILESCc1ccc(N2CCCNCC2C)cc1Br
InChIInChI=1S/C13H19BrN2/c1-10-4-5-12(8-13(10)14)16-7-3-6-15-9-11(16)2/h4-5,8,11,15H,3,6-7,9H2,1-2H3
InChIKeyVZILCORBAUQBOF-UHFFFAOYSA-N
MW283.21 g/mol
LogP2.95
Rot. Bonds1

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

1-(3-bromo-4-methylphenyl)-2-methyl-1,4-diazepane (PubChem CID 82307433) has the molecular formula C13H19BrN2 and a molecular weight of 283.21 g/mol. Its IUPAC name is 1-(3-bromo-4-methylphenyl)-2-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-(3-bromo-4-methylphenyl)-2-methyl-1,4-diazepane
PubChem CID82307433
Molecular FormulaC13H19BrN2
Molecular Weight283.21 g/mol
Exact Mass282.07
IUPAC Name1-(3-bromo-4-methylphenyl)-2-methyl-1,4-diazepane
SMILESCc1ccc(N2CCCNCC2C)cc1Br
InChIInChI=1S/C13H19BrN2/c1-10-4-5-12(8-13(10)14)16-7-3-6-15-9-11(16)2/h4-5,8,11,15H,3,6-7,9H2,1-2H3
InChIKeyVZILCORBAUQBOF-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-(3-chloro-4-methylphenyl)-2-methylpiperazine
CID 64939185
1-(4-bromo-3-chlorophenyl)-2-methylpiperazine
CID 107617353
(2S)-1-(4-bromo-3-methoxyphenyl)-2-methylpiperazine
CID 142683631
1-(3-bromo-4-methylphenyl)-2,5,5-trimethylpiperazine
CID 64940433
(2S)-1-(4-fluoro-3-methylphenyl)-2-methylpiperazine
CID 121448830
(2S)-2-methyl-1-phenyl-1,4-diazocane
CID 124706685
1-(3-bromo-4-methylphenyl)-5-tert-butyl-2-methylpiperazine
CID 64940047
1-[4-bromo-3-(trifluoromethyl)phenyl]-2-methylpiperazine
CID 64931337
4-(3-bromo-4-methylphenyl)-3-(2-hydroxyethyl)-1,4-diazepan-2-one
CID 84608009
2-[1-(4-bromo-3-methylphenyl)-1,4-diazepan-2-yl]acetic acid
CID 84608016
1-(3-bromo-4-methylphenyl)-5-ethyl-2,5-dimethylpiperazine
CID 64940819
1-(3-bromo-4-methylphenyl)-4-pyrrolidin-3-ylpiperazine
CID 84606192

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methylphenyl)-2-methyl-1,4-diazepane?
The IUPAC name of 1-(3-bromo-4-methylphenyl)-2-methyl-1,4-diazepane (CID 82307433) is 1-(3-bromo-4-methylphenyl)-2-methyl-1,4-diazepane.
What is the SMILES notation for 1-(3-bromo-4-methylphenyl)-2-methyl-1,4-diazepane?
The canonical SMILES for 1-(3-bromo-4-methylphenyl)-2-methyl-1,4-diazepane is Cc1ccc(N2CCCNCC2C)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methylphenyl)-2-methyl-1,4-diazepane?
The InChIKey is VZILCORBAUQBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2/c1-10-4-5-12(8-13(10)14)16-7-3-6-15-9-11(16)2/h4-5,8,11,15H,3,6-7,9H2,1-2H3.
What are the key properties of 1-(3-bromo-4-methylphenyl)-2-methyl-1,4-diazepane?
1-(3-bromo-4-methylphenyl)-2-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-(3-bromo-4-methylphenyl)-2-methyl-1,4-diazepane is sourced from PubChem (CID 82307433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).