2-[1-(4-bromo-3-methylphenyl)-7,7-dimethyl-1,4-diazepan-2-yl]acetonitrile

C16H22BrN3 — CID 84610886

IUPAC2-[1-(4-bromo-3-methylphenyl)-7,7-dimethyl-1,4-diazepan-2-yl]acetonitrile
SMILESCc1cc(N2C(CC#N)CNCCC2(C)C)ccc1Br
InChIInChI=1S/C16H22BrN3/c1-12-10-13(4-5-15(12)17)20-14(6-8-18)11-19-9-7-16(20,2)3/h4-5,10,14,19H,6-7,9,11H2,1-3H3
InChIKeyJBBDEOWSZUKTFM-UHFFFAOYSA-N
MW336.28 g/mol
LogP3.62
Rot. Bonds2

About 2-[1-(4-bromo-3-methylphenyl)-7,7-dimethyl-1,4-diazepan-2-yl]acetonitrile

2-[1-(4-bromo-3-methylphenyl)-7,7-dimethyl-1,4-diazepan-2-yl]acetonitrile (PubChem CID 84610886) has the molecular formula C16H22BrN3 and a molecular weight of 336.28 g/mol. Its IUPAC name is 2-[1-(4-bromo-3-methylphenyl)-7,7-dimethyl-1,4-diazepan-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(4-bromo-3-methylphenyl)-7,7-dimethyl-1,4-diazepan-2-yl]acetonitrile
PubChem CID84610886
Molecular FormulaC16H22BrN3
Molecular Weight336.28 g/mol
Exact Mass335.10
IUPAC Name2-[1-(4-bromo-3-methylphenyl)-7,7-dimethyl-1,4-diazepan-2-yl]acetonitrile
SMILESCc1cc(N2C(CC#N)CNCCC2(C)C)ccc1Br
InChIInChI=1S/C16H22BrN3/c1-12-10-13(4-5-15(12)17)20-14(6-8-18)11-19-9-7-16(20,2)3/h4-5,10,14,19H,6-7,9,11H2,1-3H3
InChIKeyJBBDEOWSZUKTFM-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

Analyze 2-[1-(4-bromo-3-methylphenyl)-7,7-dimethyl-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-3-methylphenyl)-5,5-dimethyl-1,4-diazepan-2-yl]acetonitrile
CID 84610879
2-[1-(4-bromo-3-methylphenyl)-6-methyl-3-oxopiperazin-2-yl]acetonitrile
CID 84604822
[1-(4-bromo-3-methylphenyl)-4,6,6-trimethylpiperazin-2-yl]methanamine
CID 84607272
2-[1-(4-bromo-3-methylphenyl)-1,4-diazepan-2-yl]acetic acid
CID 84608016
2-[4-(4-bromophenyl)-5,5-dimethyl-1,4-diazepan-2-yl]acetonitrile
CID 84605130
1-(4-bromo-3-methylphenyl)piperazine;hydrochloride
CID 21071017
methyl 2-[1-(4-bromo-3-methylphenyl)piperazin-2-yl]acetate
CID 84607907
2-[1-(3-bromo-4-methylphenyl)-6,6-dimethylpiperidin-3-yl]acetonitrile
CID 117021410
1-(4-bromo-3-methylphenyl)-4-piperidin-3-ylpiperazine
CID 117026191
4-(4-bromo-3-methylphenyl)-3,3-dimethyl-1,4-diazepan-5-one
CID 117023514
2-[1-(4-bromo-2-methylphenyl)-5,5-dimethylpiperazin-2-yl]acetonitrile
CID 84605092
1-(4-bromo-3-methylphenyl)-2,2-dimethyl-5-oxopyrrolidine-3-carbonitrile
CID 117023211

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromo-3-methylphenyl)-7,7-dimethyl-1,4-diazepan-2-yl]acetonitrile?
The IUPAC name of 2-[1-(4-bromo-3-methylphenyl)-7,7-dimethyl-1,4-diazepan-2-yl]acetonitrile (CID 84610886) is 2-[1-(4-bromo-3-methylphenyl)-7,7-dimethyl-1,4-diazepan-2-yl]acetonitrile.
What is the SMILES notation for 2-[1-(4-bromo-3-methylphenyl)-7,7-dimethyl-1,4-diazepan-2-yl]acetonitrile?
The canonical SMILES for 2-[1-(4-bromo-3-methylphenyl)-7,7-dimethyl-1,4-diazepan-2-yl]acetonitrile is Cc1cc(N2C(CC#N)CNCCC2(C)C)ccc1Br.
What is the InChIKey of 2-[1-(4-bromo-3-methylphenyl)-7,7-dimethyl-1,4-diazepan-2-yl]acetonitrile?
The InChIKey is JBBDEOWSZUKTFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3/c1-12-10-13(4-5-15(12)17)20-14(6-8-18)11-19-9-7-16(20,2)3/h4-5,10,14,19H,6-7,9,11H2,1-3H3.
What are the key properties of 2-[1-(4-bromo-3-methylphenyl)-7,7-dimethyl-1,4-diazepan-2-yl]acetonitrile?
2-[1-(4-bromo-3-methylphenyl)-7,7-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-[1-(4-bromo-3-methylphenyl)-7,7-dimethyl-1,4-diazepan-2-yl]acetonitrile is sourced from PubChem (CID 84610886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).