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

C15H20BrN3 — CID 84605117

IUPAC2-[4-(2-bromo-4-methylphenyl)-5-methyl-1,4-diazepan-2-yl]acetonitrile
SMILESCc1ccc(N2CC(CC#N)NCCC2C)c(Br)c1
InChIInChI=1S/C15H20BrN3/c1-11-3-4-15(14(16)9-11)19-10-13(5-7-17)18-8-6-12(19)2/h3-4,9,12-13,18H,5-6,8,10H2,1-2H3
InChIKeyKELMINVKPDDOKW-UHFFFAOYSA-N
MW322.25 g/mol
LogP3.23
Rot. Bonds2

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

2-[4-(2-bromo-4-methylphenyl)-5-methyl-1,4-diazepan-2-yl]acetonitrile (PubChem CID 84605117) has the molecular formula C15H20BrN3 and a molecular weight of 322.25 g/mol. Its IUPAC name is 2-[4-(2-bromo-4-methylphenyl)-5-methyl-1,4-diazepan-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(2-bromo-4-methylphenyl)-5-methyl-1,4-diazepan-2-yl]acetonitrile
PubChem CID84605117
Molecular FormulaC15H20BrN3
Molecular Weight322.25 g/mol
Exact Mass321.08
IUPAC Name2-[4-(2-bromo-4-methylphenyl)-5-methyl-1,4-diazepan-2-yl]acetonitrile
SMILESCc1ccc(N2CC(CC#N)NCCC2C)c(Br)c1
InChIInChI=1S/C15H20BrN3/c1-11-3-4-15(14(16)9-11)19-10-13(5-7-17)18-8-6-12(19)2/h3-4,9,12-13,18H,5-6,8,10H2,1-2H3
InChIKeyKELMINVKPDDOKW-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(4-bromo-2-methylphenyl)-5-methyl-1,4-diazepan-2-yl]acetonitrile
CID 84605118
2-[1-(2-bromo-4-methylphenyl)-4,6-dimethyl-1,4-diazepan-2-yl]acetonitrile
CID 84610895
3-bromo-4-(2,5-dimethylpiperazin-1-yl)benzonitrile
CID 82808747
[1-(2-bromo-4-methylphenyl)-4,5-dimethyl-1,4-diazepan-2-yl]methanamine
CID 84607411
1-(2-bromo-4-methylphenyl)-5-cyclopropyl-2,5-dimethylpiperazine
CID 64935270
2-[4-(4-bromo-2-methylphenyl)-6-methyl-1,4-diazepan-2-yl]acetonitrile
CID 84605138
1-(2-bromo-4-methylphenyl)-3-propyl-1,4-diazepane
CID 64944752
2-[4-(4-bromo-3-methylphenyl)-5,5-dimethyl-1,4-diazepan-2-yl]acetonitrile
CID 84610879
2-[1-(2-bromo-4-methylphenyl)-7-methyl-1,4-diazepan-2-yl]ethanol
CID 84608275
1-(2,4-dibromophenyl)-2-methyl-5-(2-methylpropyl)piperazine
CID 64946822
1-(2-bromo-5-methylphenyl)-5-cyclopropyl-2-methylpiperazine
CID 82758492
3-bromo-4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzonitrile
CID 82797101

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-bromo-4-methylphenyl)-5-methyl-1,4-diazepan-2-yl]acetonitrile?
The IUPAC name of 2-[4-(2-bromo-4-methylphenyl)-5-methyl-1,4-diazepan-2-yl]acetonitrile (CID 84605117) is 2-[4-(2-bromo-4-methylphenyl)-5-methyl-1,4-diazepan-2-yl]acetonitrile.
What is the SMILES notation for 2-[4-(2-bromo-4-methylphenyl)-5-methyl-1,4-diazepan-2-yl]acetonitrile?
The canonical SMILES for 2-[4-(2-bromo-4-methylphenyl)-5-methyl-1,4-diazepan-2-yl]acetonitrile is Cc1ccc(N2CC(CC#N)NCCC2C)c(Br)c1.
What is the InChIKey of 2-[4-(2-bromo-4-methylphenyl)-5-methyl-1,4-diazepan-2-yl]acetonitrile?
The InChIKey is KELMINVKPDDOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3/c1-11-3-4-15(14(16)9-11)19-10-13(5-7-17)18-8-6-12(19)2/h3-4,9,12-13,18H,5-6,8,10H2,1-2H3.
What are the key properties of 2-[4-(2-bromo-4-methylphenyl)-5-methyl-1,4-diazepan-2-yl]acetonitrile?
2-[4-(2-bromo-4-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-(2-bromo-4-methylphenyl)-5-methyl-1,4-diazepan-2-yl]acetonitrile is sourced from PubChem (CID 84605117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).