2-[4-(4-bromophenyl)-1,7-dimethyl-1,4-diazepan-2-yl]acetonitrile

C15H20BrN3 — CID 84605160

IUPAC2-[4-(4-bromophenyl)-1,7-dimethyl-1,4-diazepan-2-yl]acetonitrile
SMILESCC1CCN(c2ccc(Br)cc2)CC(CC#N)N1C
InChIInChI=1S/C15H20BrN3/c1-12-8-10-19(11-15(7-9-17)18(12)2)14-5-3-13(16)4-6-14/h3-6,12,15H,7-8,10-11H2,1-2H3
InChIKeyFVWLHMQLBRQJQU-UHFFFAOYSA-N
MW322.25 g/mol
LogP3.26
Rot. Bonds2

About 2-[4-(4-bromophenyl)-1,7-dimethyl-1,4-diazepan-2-yl]acetonitrile

2-[4-(4-bromophenyl)-1,7-dimethyl-1,4-diazepan-2-yl]acetonitrile (PubChem CID 84605160) has the molecular formula C15H20BrN3 and a molecular weight of 322.25 g/mol. Its IUPAC name is 2-[4-(4-bromophenyl)-1,7-dimethyl-1,4-diazepan-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(4-bromophenyl)-1,7-dimethyl-1,4-diazepan-2-yl]acetonitrile
PubChem CID84605160
Molecular FormulaC15H20BrN3
Molecular Weight322.25 g/mol
Exact Mass321.08
IUPAC Name2-[4-(4-bromophenyl)-1,7-dimethyl-1,4-diazepan-2-yl]acetonitrile
SMILESCC1CCN(c2ccc(Br)cc2)CC(CC#N)N1C
InChIInChI=1S/C15H20BrN3/c1-12-8-10-19(11-15(7-9-17)18(12)2)14-5-3-13(16)4-6-14/h3-6,12,15H,7-8,10-11H2,1-2H3
InChIKeyFVWLHMQLBRQJQU-UHFFFAOYSA-N
XLogP3.26
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 ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromophenyl)-1,7-dimethyl-1,4-diazepan-2-yl]acetonitrile?
The IUPAC name of 2-[4-(4-bromophenyl)-1,7-dimethyl-1,4-diazepan-2-yl]acetonitrile (CID 84605160) is 2-[4-(4-bromophenyl)-1,7-dimethyl-1,4-diazepan-2-yl]acetonitrile.
What is the SMILES notation for 2-[4-(4-bromophenyl)-1,7-dimethyl-1,4-diazepan-2-yl]acetonitrile?
The canonical SMILES for 2-[4-(4-bromophenyl)-1,7-dimethyl-1,4-diazepan-2-yl]acetonitrile is CC1CCN(c2ccc(Br)cc2)CC(CC#N)N1C.
What is the InChIKey of 2-[4-(4-bromophenyl)-1,7-dimethyl-1,4-diazepan-2-yl]acetonitrile?
The InChIKey is FVWLHMQLBRQJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3/c1-12-8-10-19(11-15(7-9-17)18(12)2)14-5-3-13(16)4-6-14/h3-6,12,15H,7-8,10-11H2,1-2H3.
What are the key properties of 2-[4-(4-bromophenyl)-1,7-dimethyl-1,4-diazepan-2-yl]acetonitrile?
2-[4-(4-bromophenyl)-1,7-dimethyl-1,4-diazepan-2-yl]acetonitrile has a molecular weight of 322.25 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromophenyl)-1,7-dimethyl-1,4-diazepan-2-yl]acetonitrile is sourced from PubChem (CID 84605160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).