2-[4-(3-bromophenyl)-1,6-dimethyl-1,4-diazepan-2-yl]acetonitrile

C15H20BrN3 — CID 84605142

IUPAC2-[4-(3-bromophenyl)-1,6-dimethyl-1,4-diazepan-2-yl]acetonitrile
SMILESCC1CN(c2cccc(Br)c2)CC(CC#N)N(C)C1
InChIInChI=1S/C15H20BrN3/c1-12-9-18(2)15(6-7-17)11-19(10-12)14-5-3-4-13(16)8-14/h3-5,8,12,15H,6,9-11H2,1-2H3
InChIKeyVFPYIFUWPJFDOY-UHFFFAOYSA-N
MW322.25 g/mol
LogP3.12
Rot. Bonds2

About 2-[4-(3-bromophenyl)-1,6-dimethyl-1,4-diazepan-2-yl]acetonitrile

2-[4-(3-bromophenyl)-1,6-dimethyl-1,4-diazepan-2-yl]acetonitrile (PubChem CID 84605142) has the molecular formula C15H20BrN3 and a molecular weight of 322.25 g/mol. Its IUPAC name is 2-[4-(3-bromophenyl)-1,6-dimethyl-1,4-diazepan-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(3-bromophenyl)-1,6-dimethyl-1,4-diazepan-2-yl]acetonitrile
PubChem CID84605142
Molecular FormulaC15H20BrN3
Molecular Weight322.25 g/mol
Exact Mass321.08
IUPAC Name2-[4-(3-bromophenyl)-1,6-dimethyl-1,4-diazepan-2-yl]acetonitrile
SMILESCC1CN(c2cccc(Br)c2)CC(CC#N)N(C)C1
InChIInChI=1S/C15H20BrN3/c1-12-9-18(2)15(6-7-17)11-19(10-12)14-5-3-4-13(16)8-14/h3-5,8,12,15H,6,9-11H2,1-2H3
InChIKeyVFPYIFUWPJFDOY-UHFFFAOYSA-N
XLogP3.12
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.25
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(3-bromophenyl)-4,6-dimethyl-3-oxopiperazin-2-yl]acetonitrile
CID 84604839
(3R)-1-(3-bromophenyl)-3,5-dimethylpiperazine
CID 146646153
3-(3-methylazetidin-1-yl)benzonitrile
CID 79686637
[4-(3-bromophenyl)-1,6,6-trimethyl-1,4-diazepan-2-yl]methanol
CID 84608336
2-[4-(4-bromophenyl)-1,6-dimethyl-1,4-diazepan-2-yl]ethanol
CID 84608313
2-[1-(3-bromophenyl)-4-methyl-3-oxo-1,4-diazepan-2-yl]acetonitrile
CID 84604856
[4-(4-bromo-3-methylphenyl)-1,6-dimethyl-1,4-diazepan-2-yl]methanol
CID 84608312
1-(3-bromophenyl)azetidin-3-amine
CID 117002846
2-[4-(3-bromophenyl)-7-methyl-3-oxo-1,4-diazepan-2-yl]acetonitrile
CID 84604871
2-[4-(4-bromophenyl)-1,7-dimethyl-1,4-diazepan-2-yl]acetonitrile
CID 84605160
2-[4-(3-bromophenyl)-5,5-dimethyl-3-oxopiperazin-2-yl]acetonitrile
CID 84604801
3-(3-methylazetidin-1-yl)benzaldehyde
CID 106913682

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-bromophenyl)-1,6-dimethyl-1,4-diazepan-2-yl]acetonitrile?
The IUPAC name of 2-[4-(3-bromophenyl)-1,6-dimethyl-1,4-diazepan-2-yl]acetonitrile (CID 84605142) is 2-[4-(3-bromophenyl)-1,6-dimethyl-1,4-diazepan-2-yl]acetonitrile.
What is the SMILES notation for 2-[4-(3-bromophenyl)-1,6-dimethyl-1,4-diazepan-2-yl]acetonitrile?
The canonical SMILES for 2-[4-(3-bromophenyl)-1,6-dimethyl-1,4-diazepan-2-yl]acetonitrile is CC1CN(c2cccc(Br)c2)CC(CC#N)N(C)C1.
What is the InChIKey of 2-[4-(3-bromophenyl)-1,6-dimethyl-1,4-diazepan-2-yl]acetonitrile?
The InChIKey is VFPYIFUWPJFDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3/c1-12-9-18(2)15(6-7-17)11-19(10-12)14-5-3-4-13(16)8-14/h3-5,8,12,15H,6,9-11H2,1-2H3.
What are the key properties of 2-[4-(3-bromophenyl)-1,6-dimethyl-1,4-diazepan-2-yl]acetonitrile?
2-[4-(3-bromophenyl)-1,6-dimethyl-1,4-diazepan-2-yl]acetonitrile has a molecular weight of 322.25 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-bromophenyl)-1,6-dimethyl-1,4-diazepan-2-yl]acetonitrile is sourced from PubChem (CID 84605142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).