2-[4-(4-bromo-3-methylphenyl)-5,5-dimethyl-1,4-diazepan-2-yl]acetonitrile

C16H22BrN3 — CID 84610879

IUPAC2-[4-(4-bromo-3-methylphenyl)-5,5-dimethyl-1,4-diazepan-2-yl]acetonitrile
SMILESCc1cc(N2CC(CC#N)NCCC2(C)C)ccc1Br
InChIInChI=1S/C16H22BrN3/c1-12-10-14(4-5-15(12)17)20-11-13(6-8-18)19-9-7-16(20,2)3/h4-5,10,13,19H,6-7,9,11H2,1-3H3
InChIKeyNIWSRSZCAKIKEG-UHFFFAOYSA-N
MW336.28 g/mol
LogP3.62
Rot. Bonds2

About 2-[4-(4-bromo-3-methylphenyl)-5,5-dimethyl-1,4-diazepan-2-yl]acetonitrile

2-[4-(4-bromo-3-methylphenyl)-5,5-dimethyl-1,4-diazepan-2-yl]acetonitrile (PubChem CID 84610879) has the molecular formula C16H22BrN3 and a molecular weight of 336.28 g/mol. Its IUPAC name is 2-[4-(4-bromo-3-methylphenyl)-5,5-dimethyl-1,4-diazepan-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(4-bromo-3-methylphenyl)-5,5-dimethyl-1,4-diazepan-2-yl]acetonitrile
PubChem CID84610879
Molecular FormulaC16H22BrN3
Molecular Weight336.28 g/mol
Exact Mass335.10
IUPAC Name2-[4-(4-bromo-3-methylphenyl)-5,5-dimethyl-1,4-diazepan-2-yl]acetonitrile
SMILESCc1cc(N2CC(CC#N)NCCC2(C)C)ccc1Br
InChIInChI=1S/C16H22BrN3/c1-12-10-14(4-5-15(12)17)20-11-13(6-8-18)19-9-7-16(20,2)3/h4-5,10,13,19H,6-7,9,11H2,1-3H3
InChIKeyNIWSRSZCAKIKEG-UHFFFAOYSA-N
XLogP3.62
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.28
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(4-bromophenyl)-5,5-dimethyl-1,4-diazepan-2-yl]acetonitrile
CID 84605130
2-[1-(4-bromo-3-methylphenyl)-7,7-dimethyl-1,4-diazepan-2-yl]acetonitrile
CID 84610886
2-[1-(3-bromo-4-methylphenyl)-6,6-dimethylpiperidin-3-yl]acetonitrile
CID 117021410
1-(4-bromo-3-methylphenyl)-6,6-dimethylpiperidin-3-ol
CID 117020892
1-(4-bromo-3-methylphenyl)-N,5,5-trimethylpyrrolidin-3-amine
CID 117018261
2-[1-(4-bromo-3-methylphenyl)-6-methyl-3-oxopiperazin-2-yl]acetonitrile
CID 84604822
2-[4-(2-bromo-4-methylphenyl)-5-methyl-1,4-diazepan-2-yl]acetonitrile
CID 84605117
2-[4-(4-bromo-2-methylphenyl)-5-methyl-1,4-diazepan-2-yl]acetonitrile
CID 84605118
3-benzyl-1-(4-bromo-3-methylphenyl)piperazine
CID 64925469
2-[5,5-dimethyl-1-(3-methylphenyl)pyrrolidin-3-yl]acetonitrile
CID 117018606
1-(3-bromo-4-methylphenyl)-N,6,6-trimethylpiperidin-3-amine
CID 117021116
2-bromo-4-(2,2-dimethylpiperazin-1-yl)benzonitrile
CID 107280761

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromo-3-methylphenyl)-5,5-dimethyl-1,4-diazepan-2-yl]acetonitrile?
The IUPAC name of 2-[4-(4-bromo-3-methylphenyl)-5,5-dimethyl-1,4-diazepan-2-yl]acetonitrile (CID 84610879) is 2-[4-(4-bromo-3-methylphenyl)-5,5-dimethyl-1,4-diazepan-2-yl]acetonitrile.
What is the SMILES notation for 2-[4-(4-bromo-3-methylphenyl)-5,5-dimethyl-1,4-diazepan-2-yl]acetonitrile?
The canonical SMILES for 2-[4-(4-bromo-3-methylphenyl)-5,5-dimethyl-1,4-diazepan-2-yl]acetonitrile is Cc1cc(N2CC(CC#N)NCCC2(C)C)ccc1Br.
What is the InChIKey of 2-[4-(4-bromo-3-methylphenyl)-5,5-dimethyl-1,4-diazepan-2-yl]acetonitrile?
The InChIKey is NIWSRSZCAKIKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3/c1-12-10-14(4-5-15(12)17)20-11-13(6-8-18)19-9-7-16(20,2)3/h4-5,10,13,19H,6-7,9,11H2,1-3H3.
What are the key properties of 2-[4-(4-bromo-3-methylphenyl)-5,5-dimethyl-1,4-diazepan-2-yl]acetonitrile?
2-[4-(4-bromo-3-methylphenyl)-5,5-dimethyl-1,4-diazepan-2-yl]acetonitrile has a molecular weight of 336.28 g/mol, XLogP of 3.62, 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-3-methylphenyl)-5,5-dimethyl-1,4-diazepan-2-yl]acetonitrile is sourced from PubChem (CID 84610879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).