2-[4-(4-bromophenyl)-5,5-dimethyl-1,4-diazepan-2-yl]acetonitrile

C15H20BrN3 — CID 84605130

IUPAC2-[4-(4-bromophenyl)-5,5-dimethyl-1,4-diazepan-2-yl]acetonitrile
SMILESCC1(C)CCNC(CC#N)CN1c1ccc(Br)cc1
InChIInChI=1S/C15H20BrN3/c1-15(2)8-10-18-13(7-9-17)11-19(15)14-5-3-12(16)4-6-14/h3-6,13,18H,7-8,10-11H2,1-2H3
InChIKeyLMRRPPHGFWAZEA-UHFFFAOYSA-N
MW322.25 g/mol
LogP3.31
Rot. Bonds2

About 2-[4-(4-bromophenyl)-5,5-dimethyl-1,4-diazepan-2-yl]acetonitrile

2-[4-(4-bromophenyl)-5,5-dimethyl-1,4-diazepan-2-yl]acetonitrile (PubChem CID 84605130) has the molecular formula C15H20BrN3 and a molecular weight of 322.25 g/mol. Its IUPAC name is 2-[4-(4-bromophenyl)-5,5-dimethyl-1,4-diazepan-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(4-bromophenyl)-5,5-dimethyl-1,4-diazepan-2-yl]acetonitrile
PubChem CID84605130
Molecular FormulaC15H20BrN3
Molecular Weight322.25 g/mol
Exact Mass321.08
IUPAC Name2-[4-(4-bromophenyl)-5,5-dimethyl-1,4-diazepan-2-yl]acetonitrile
SMILESCC1(C)CCNC(CC#N)CN1c1ccc(Br)cc1
InChIInChI=1S/C15H20BrN3/c1-15(2)8-10-18-13(7-9-17)11-19(15)14-5-3-12(16)4-6-14/h3-6,13,18H,7-8,10-11H2,1-2H3
InChIKeyLMRRPPHGFWAZEA-UHFFFAOYSA-N
XLogP3.31
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 ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(4-bromo-3-methylphenyl)-5,5-dimethyl-1,4-diazepan-2-yl]acetonitrile
CID 84610879
2-[4-(4-bromophenyl)-6,6-dimethyl-3-oxo-1,4-diazepan-2-yl]acetonitrile
CID 84610731
2-[1-(3-bromo-4-methylphenyl)-6,6-dimethylpiperidin-3-yl]acetonitrile
CID 117021410
[1-(4-bromophenyl)-5,5-dimethylpyrrolidin-3-yl]methanamine
CID 117018785
2-[1-(4-chlorophenyl)-5,5-dimethylpyrrolidin-3-yl]acetonitrile
CID 117018624
4-(5-amino-2,2-dimethylpiperidin-1-yl)benzonitrile
CID 117021059
2-[4-(4-bromo-2-methylphenyl)-5-methyl-1,4-diazepan-2-yl]acetonitrile
CID 84605118
2-[1-(4-bromo-3-methylphenyl)-7,7-dimethyl-1,4-diazepan-2-yl]acetonitrile
CID 84610886
2-[4-(4-bromo-2-methylphenyl)-6-methyl-1,4-diazepan-2-yl]acetonitrile
CID 84605138
2-[1-(4-bromophenyl)azetidin-2-yl]acetonitrile
CID 170627224
2-[4-(2-bromo-4-methylphenyl)-5-methyl-1,4-diazepan-2-yl]acetonitrile
CID 84605117
4-[4-(hydroxymethyl)-2,2-dimethylpyrrolidin-1-yl]benzonitrile
CID 117018906

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromophenyl)-5,5-dimethyl-1,4-diazepan-2-yl]acetonitrile?
The IUPAC name of 2-[4-(4-bromophenyl)-5,5-dimethyl-1,4-diazepan-2-yl]acetonitrile (CID 84605130) is 2-[4-(4-bromophenyl)-5,5-dimethyl-1,4-diazepan-2-yl]acetonitrile.
What is the SMILES notation for 2-[4-(4-bromophenyl)-5,5-dimethyl-1,4-diazepan-2-yl]acetonitrile?
The canonical SMILES for 2-[4-(4-bromophenyl)-5,5-dimethyl-1,4-diazepan-2-yl]acetonitrile is CC1(C)CCNC(CC#N)CN1c1ccc(Br)cc1.
What is the InChIKey of 2-[4-(4-bromophenyl)-5,5-dimethyl-1,4-diazepan-2-yl]acetonitrile?
The InChIKey is LMRRPPHGFWAZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3/c1-15(2)8-10-18-13(7-9-17)11-19(15)14-5-3-12(16)4-6-14/h3-6,13,18H,7-8,10-11H2,1-2H3.
What are the key properties of 2-[4-(4-bromophenyl)-5,5-dimethyl-1,4-diazepan-2-yl]acetonitrile?
2-[4-(4-bromophenyl)-5,5-dimethyl-1,4-diazepan-2-yl]acetonitrile has a molecular weight of 322.25 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromophenyl)-5,5-dimethyl-1,4-diazepan-2-yl]acetonitrile is sourced from PubChem (CID 84605130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).