2-[2-(4-bromophenoxy)ethyl-methylamino]-4,6-dimethylpyridine-3-carbonitrile

C17H18BrN3O — CID 112772594

IUPAC2-[2-(4-bromophenoxy)ethyl-methylamino]-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(N(C)CCOc2ccc(Br)cc2)n1
InChIInChI=1S/C17H18BrN3O/c1-12-10-13(2)20-17(16(12)11-19)21(3)8-9-22-15-6-4-14(18)5-7-15/h4-7,10H,8-9H2,1-3H3
InChIKeyIIBJWEFHCUFDAJ-UHFFFAOYSA-N
MW360.26 g/mol
LogP3.85
Rot. Bonds5

About 2-[2-(4-bromophenoxy)ethyl-methylamino]-4,6-dimethylpyridine-3-carbonitrile

2-[2-(4-bromophenoxy)ethyl-methylamino]-4,6-dimethylpyridine-3-carbonitrile (PubChem CID 112772594) has the molecular formula C17H18BrN3O and a molecular weight of 360.26 g/mol. Its IUPAC name is 2-[2-(4-bromophenoxy)ethyl-methylamino]-4,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(4-bromophenoxy)ethyl-methylamino]-4,6-dimethylpyridine-3-carbonitrile
PubChem CID112772594
Molecular FormulaC17H18BrN3O
Molecular Weight360.26 g/mol
Exact Mass359.06
IUPAC Name2-[2-(4-bromophenoxy)ethyl-methylamino]-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(N(C)CCOc2ccc(Br)cc2)n1
InChIInChI=1S/C17H18BrN3O/c1-12-10-13(2)20-17(16(12)11-19)21(3)8-9-22-15-6-4-14(18)5-7-15/h4-7,10H,8-9H2,1-3H3
InChIKeyIIBJWEFHCUFDAJ-UHFFFAOYSA-N
XLogP3.85
TPSA49.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.26
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4,6-dimethyl-2-[methyl-[2-(3-methylphenoxy)ethyl]amino]pyridine-3-carbonitrile
CID 26448932
2-[2-(4-bromophenoxy)ethyl-methylamino]benzonitrile
CID 78913371
2-[2-[cyclopropyl(methyl)amino]ethoxy]-4,6-dimethylpyridine-3-carbonitrile
CID 102740058
2-[3-(dimethylamino)propoxy]-4,6-dimethylpyridine-3-carbonitrile
CID 61177452
2-[(2-hydroxy-2-methylpropyl)-methylamino]-4,6-dimethylpyridine-3-carbonitrile
CID 79389955
N-[2-(4-bromophenoxy)ethyl]-N,3-dimethylaniline
CID 63458172
2-[2-[di(propan-2-yl)amino]ethoxy]-4,6-dimethylpyridine-3-carbonitrile
CID 115505507
2-[2-(4-methoxyphenoxy)ethyl-methylamino]pyridine-3-carbonitrile
CID 39772559
2-(3-methoxy-N-methylanilino)-4,6-dimethylpyridine-3-carbonitrile
CID 62002636
4,6-dimethyl-2-[2-(methylamino)ethoxy]pyridine-3-carbonitrile
CID 62349314
2-[(4-methoxyphenyl)methoxy]-4,6-dimethylpyridine-3-carbonitrile
CID 61177256
5-[2-(4-bromophenoxy)ethyl-ethylamino]pyrazine-2-carbonitrile
CID 133492593

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenoxy)ethyl-methylamino]-4,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 2-[2-(4-bromophenoxy)ethyl-methylamino]-4,6-dimethylpyridine-3-carbonitrile (CID 112772594) is 2-[2-(4-bromophenoxy)ethyl-methylamino]-4,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[2-(4-bromophenoxy)ethyl-methylamino]-4,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-[2-(4-bromophenoxy)ethyl-methylamino]-4,6-dimethylpyridine-3-carbonitrile is Cc1cc(C)c(C#N)c(N(C)CCOc2ccc(Br)cc2)n1.
What is the InChIKey of 2-[2-(4-bromophenoxy)ethyl-methylamino]-4,6-dimethylpyridine-3-carbonitrile?
The InChIKey is IIBJWEFHCUFDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3O/c1-12-10-13(2)20-17(16(12)11-19)21(3)8-9-22-15-6-4-14(18)5-7-15/h4-7,10H,8-9H2,1-3H3.
What are the key properties of 2-[2-(4-bromophenoxy)ethyl-methylamino]-4,6-dimethylpyridine-3-carbonitrile?
2-[2-(4-bromophenoxy)ethyl-methylamino]-4,6-dimethylpyridine-3-carbonitrile has a molecular weight of 360.26 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenoxy)ethyl-methylamino]-4,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 112772594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).