2-[1-(2-bromo-4-methylphenyl)-4,6-dimethyl-1,4-diazepan-2-yl]acetonitrile

C16H22BrN3 — CID 84610895

IUPAC2-[1-(2-bromo-4-methylphenyl)-4,6-dimethyl-1,4-diazepan-2-yl]acetonitrile
SMILESCc1ccc(N2CC(C)CN(C)CC2CC#N)c(Br)c1
InChIInChI=1S/C16H22BrN3/c1-12-4-5-16(15(17)8-12)20-10-13(2)9-19(3)11-14(20)6-7-18/h4-5,8,13-14H,6,9-11H2,1-3H3
InChIKeyQDOLUKWYGSFPSW-UHFFFAOYSA-N
MW336.28 g/mol
LogP3.43
Rot. Bonds2

About 2-[1-(2-bromo-4-methylphenyl)-4,6-dimethyl-1,4-diazepan-2-yl]acetonitrile

2-[1-(2-bromo-4-methylphenyl)-4,6-dimethyl-1,4-diazepan-2-yl]acetonitrile (PubChem CID 84610895) has the molecular formula C16H22BrN3 and a molecular weight of 336.28 g/mol. Its IUPAC name is 2-[1-(2-bromo-4-methylphenyl)-4,6-dimethyl-1,4-diazepan-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(2-bromo-4-methylphenyl)-4,6-dimethyl-1,4-diazepan-2-yl]acetonitrile
PubChem CID84610895
Molecular FormulaC16H22BrN3
Molecular Weight336.28 g/mol
Exact Mass335.10
IUPAC Name2-[1-(2-bromo-4-methylphenyl)-4,6-dimethyl-1,4-diazepan-2-yl]acetonitrile
SMILESCc1ccc(N2CC(C)CN(C)CC2CC#N)c(Br)c1
InChIInChI=1S/C16H22BrN3/c1-12-4-5-16(15(17)8-12)20-10-13(2)9-19(3)11-14(20)6-7-18/h4-5,8,13-14H,6,9-11H2,1-3H3
InChIKeyQDOLUKWYGSFPSW-UHFFFAOYSA-N
XLogP3.43
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.28
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-bromo-4-methylphenyl)-4,6-dimethyl-1,4-diazepan-2-yl]acetonitrile?
The IUPAC name of 2-[1-(2-bromo-4-methylphenyl)-4,6-dimethyl-1,4-diazepan-2-yl]acetonitrile (CID 84610895) is 2-[1-(2-bromo-4-methylphenyl)-4,6-dimethyl-1,4-diazepan-2-yl]acetonitrile.
What is the SMILES notation for 2-[1-(2-bromo-4-methylphenyl)-4,6-dimethyl-1,4-diazepan-2-yl]acetonitrile?
The canonical SMILES for 2-[1-(2-bromo-4-methylphenyl)-4,6-dimethyl-1,4-diazepan-2-yl]acetonitrile is Cc1ccc(N2CC(C)CN(C)CC2CC#N)c(Br)c1.
What is the InChIKey of 2-[1-(2-bromo-4-methylphenyl)-4,6-dimethyl-1,4-diazepan-2-yl]acetonitrile?
The InChIKey is QDOLUKWYGSFPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3/c1-12-4-5-16(15(17)8-12)20-10-13(2)9-19(3)11-14(20)6-7-18/h4-5,8,13-14H,6,9-11H2,1-3H3.
What are the key properties of 2-[1-(2-bromo-4-methylphenyl)-4,6-dimethyl-1,4-diazepan-2-yl]acetonitrile?
2-[1-(2-bromo-4-methylphenyl)-4,6-dimethyl-1,4-diazepan-2-yl]acetonitrile has a molecular weight of 336.28 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-bromo-4-methylphenyl)-4,6-dimethyl-1,4-diazepan-2-yl]acetonitrile is sourced from PubChem (CID 84610895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).