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

C15H20BrN3 — CID 84605138

IUPAC2-[4-(4-bromo-2-methylphenyl)-6-methyl-1,4-diazepan-2-yl]acetonitrile
SMILESCc1cc(Br)ccc1N1CC(C)CNC(CC#N)C1
InChIInChI=1S/C15H20BrN3/c1-11-8-18-14(5-6-17)10-19(9-11)15-4-3-13(16)7-12(15)2/h3-4,7,11,14,18H,5,8-10H2,1-2H3
InChIKeyJWTZRGABXFJCBU-UHFFFAOYSA-N
MW322.25 g/mol
LogP3.09
Rot. Bonds2

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

2-[4-(4-bromo-2-methylphenyl)-6-methyl-1,4-diazepan-2-yl]acetonitrile (PubChem CID 84605138) has the molecular formula C15H20BrN3 and a molecular weight of 322.25 g/mol. Its IUPAC name is 2-[4-(4-bromo-2-methylphenyl)-6-methyl-1,4-diazepan-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(4-bromo-2-methylphenyl)-6-methyl-1,4-diazepan-2-yl]acetonitrile
PubChem CID84605138
Molecular FormulaC15H20BrN3
Molecular Weight322.25 g/mol
Exact Mass321.08
IUPAC Name2-[4-(4-bromo-2-methylphenyl)-6-methyl-1,4-diazepan-2-yl]acetonitrile
SMILESCc1cc(Br)ccc1N1CC(C)CNC(CC#N)C1
InChIInChI=1S/C15H20BrN3/c1-11-8-18-14(5-6-17)10-19(9-11)15-4-3-13(16)7-12(15)2/h3-4,7,11,14,18H,5,8-10H2,1-2H3
InChIKeyJWTZRGABXFJCBU-UHFFFAOYSA-N
XLogP3.09
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 ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromo-2-methylphenyl)-6-methyl-1,4-diazepan-2-yl]acetonitrile?
The IUPAC name of 2-[4-(4-bromo-2-methylphenyl)-6-methyl-1,4-diazepan-2-yl]acetonitrile (CID 84605138) is 2-[4-(4-bromo-2-methylphenyl)-6-methyl-1,4-diazepan-2-yl]acetonitrile.
What is the SMILES notation for 2-[4-(4-bromo-2-methylphenyl)-6-methyl-1,4-diazepan-2-yl]acetonitrile?
The canonical SMILES for 2-[4-(4-bromo-2-methylphenyl)-6-methyl-1,4-diazepan-2-yl]acetonitrile is Cc1cc(Br)ccc1N1CC(C)CNC(CC#N)C1.
What is the InChIKey of 2-[4-(4-bromo-2-methylphenyl)-6-methyl-1,4-diazepan-2-yl]acetonitrile?
The InChIKey is JWTZRGABXFJCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3/c1-11-8-18-14(5-6-17)10-19(9-11)15-4-3-13(16)7-12(15)2/h3-4,7,11,14,18H,5,8-10H2,1-2H3.
What are the key properties of 2-[4-(4-bromo-2-methylphenyl)-6-methyl-1,4-diazepan-2-yl]acetonitrile?
2-[4-(4-bromo-2-methylphenyl)-6-methyl-1,4-diazepan-2-yl]acetonitrile has a molecular weight of 322.25 g/mol, XLogP of 3.09, 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-2-methylphenyl)-6-methyl-1,4-diazepan-2-yl]acetonitrile is sourced from PubChem (CID 84605138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).