2-[4-(4-bromo-2-methylphenyl)-5-methyl-1,4-diazepan-2-yl]acetonitrile

C15H20BrN3 — CID 84605118

IUPAC2-[4-(4-bromo-2-methylphenyl)-5-methyl-1,4-diazepan-2-yl]acetonitrile
SMILESCc1cc(Br)ccc1N1CC(CC#N)NCCC1C
InChIInChI=1S/C15H20BrN3/c1-11-9-13(16)3-4-15(11)19-10-14(5-7-17)18-8-6-12(19)2/h3-4,9,12,14,18H,5-6,8,10H2,1-2H3
InChIKeyVTFKCTMVJGZBDU-UHFFFAOYSA-N
MW322.25 g/mol
LogP3.23
Rot. Bonds2

About 2-[4-(4-bromo-2-methylphenyl)-5-methyl-1,4-diazepan-2-yl]acetonitrile

2-[4-(4-bromo-2-methylphenyl)-5-methyl-1,4-diazepan-2-yl]acetonitrile (PubChem CID 84605118) has the molecular formula C15H20BrN3 and a molecular weight of 322.25 g/mol. Its IUPAC name is 2-[4-(4-bromo-2-methylphenyl)-5-methyl-1,4-diazepan-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(4-bromo-2-methylphenyl)-5-methyl-1,4-diazepan-2-yl]acetonitrile
PubChem CID84605118
Molecular FormulaC15H20BrN3
Molecular Weight322.25 g/mol
Exact Mass321.08
IUPAC Name2-[4-(4-bromo-2-methylphenyl)-5-methyl-1,4-diazepan-2-yl]acetonitrile
SMILESCc1cc(Br)ccc1N1CC(CC#N)NCCC1C
InChIInChI=1S/C15H20BrN3/c1-11-9-13(16)3-4-15(11)19-10-14(5-7-17)18-8-6-12(19)2/h3-4,9,12,14,18H,5-6,8,10H2,1-2H3
InChIKeyVTFKCTMVJGZBDU-UHFFFAOYSA-N
XLogP3.23
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.25
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(2-bromo-4-methylphenyl)-5-methyl-1,4-diazepan-2-yl]acetonitrile
CID 84605117
2-[4-(4-bromo-2-methylphenyl)-6-methyl-1,4-diazepan-2-yl]acetonitrile
CID 84605138
1-(4-bromo-2-methylphenyl)-7-methyl-1,4-diazepane
CID 82307445
2-[1-(4-bromo-2-methylphenyl)-5,5-dimethylpiperazin-2-yl]acetonitrile
CID 84605092
2-[1-(4-bromo-2-methylphenyl)-3-oxo-1,4-diazepan-2-yl]acetonitrile
CID 84604852
5-bromo-2-(2,5-dimethylpiperazin-1-yl)benzonitrile
CID 114894043
2-[4-(4-bromo-2-methylphenyl)-1,5,5-trimethylpiperazin-2-yl]acetonitrile
CID 84610854
1-(4-bromo-2-methylphenyl)-2-propan-2-yl-5-propylpiperazine
CID 64934509
2-[4-(4-bromophenyl)-5,5-dimethyl-1,4-diazepan-2-yl]acetonitrile
CID 84605130
1-(2,4-dibromophenyl)-2-methyl-5-(2-methylpropyl)piperazine
CID 64946822
2-[4-(4-bromo-3-methylphenyl)-5,5-dimethyl-1,4-diazepan-2-yl]acetonitrile
CID 84610879
1-(4-bromo-2-methylphenyl)piperidine-4-carbonitrile
CID 117003373

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromo-2-methylphenyl)-5-methyl-1,4-diazepan-2-yl]acetonitrile?
The IUPAC name of 2-[4-(4-bromo-2-methylphenyl)-5-methyl-1,4-diazepan-2-yl]acetonitrile (CID 84605118) is 2-[4-(4-bromo-2-methylphenyl)-5-methyl-1,4-diazepan-2-yl]acetonitrile.
What is the SMILES notation for 2-[4-(4-bromo-2-methylphenyl)-5-methyl-1,4-diazepan-2-yl]acetonitrile?
The canonical SMILES for 2-[4-(4-bromo-2-methylphenyl)-5-methyl-1,4-diazepan-2-yl]acetonitrile is Cc1cc(Br)ccc1N1CC(CC#N)NCCC1C.
What is the InChIKey of 2-[4-(4-bromo-2-methylphenyl)-5-methyl-1,4-diazepan-2-yl]acetonitrile?
The InChIKey is VTFKCTMVJGZBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3/c1-11-9-13(16)3-4-15(11)19-10-14(5-7-17)18-8-6-12(19)2/h3-4,9,12,14,18H,5-6,8,10H2,1-2H3.
What are the key properties of 2-[4-(4-bromo-2-methylphenyl)-5-methyl-1,4-diazepan-2-yl]acetonitrile?
2-[4-(4-bromo-2-methylphenyl)-5-methyl-1,4-diazepan-2-yl]acetonitrile has a molecular weight of 322.25 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromo-2-methylphenyl)-5-methyl-1,4-diazepan-2-yl]acetonitrile is sourced from PubChem (CID 84605118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).