2-amino-4-(3-bromophenyl)-5-ethyl-6-propylpyridin-1-ium-3-carbonitrile

C17H19BrN3+ — CID 6925430

IUPAC2-amino-4-(3-bromophenyl)-5-ethyl-6-propylpyridin-1-ium-3-carbonitrile
SMILESCCCc1[nH+]c(N)c(C#N)c(-c2cccc(Br)c2)c1CC
InChIInChI=1S/C17H18BrN3/c1-3-6-15-13(4-2)16(14(10-19)17(20)21-15)11-7-5-8-12(18)9-11/h5,7-9H,3-4,6H2,1-2H3,(H2,20,21)/p+1
InChIKeyJAKLHHDIUOMZGW-UHFFFAOYSA-O
MW345.26 g/mol
LogP3.90
Rot. Bonds4

About 2-amino-4-(3-bromophenyl)-5-ethyl-6-propylpyridin-1-ium-3-carbonitrile

2-amino-4-(3-bromophenyl)-5-ethyl-6-propylpyridin-1-ium-3-carbonitrile (PubChem CID 6925430) has the molecular formula C17H19BrN3+ and a molecular weight of 345.26 g/mol. Its IUPAC name is 2-amino-4-(3-bromophenyl)-5-ethyl-6-propylpyridin-1-ium-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(3-bromophenyl)-5-ethyl-6-propylpyridin-1-ium-3-carbonitrile
PubChem CID6925430
Molecular FormulaC17H19BrN3+
Molecular Weight345.26 g/mol
Exact Mass344.08
IUPAC Name2-amino-4-(3-bromophenyl)-5-ethyl-6-propylpyridin-1-ium-3-carbonitrile
SMILESCCCc1[nH+]c(N)c(C#N)c(-c2cccc(Br)c2)c1CC
InChIInChI=1S/C17H18BrN3/c1-3-6-15-13(4-2)16(14(10-19)17(20)21-15)11-7-5-8-12(18)9-11/h5,7-9H,3-4,6H2,1-2H3,(H2,20,21)/p+1
InChIKeyJAKLHHDIUOMZGW-UHFFFAOYSA-O
XLogP3.90
TPSA63.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.26
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-3-(3-bromophenyl)-5-butyl-6-pentylpyridin-1-ium-4-carbonitrile
CID 2191621
2-amino-4-(1,3-benzodioxol-5-yl)-5-ethyl-6-phenylpyridin-1-ium-3-carbonitrile
CID 7378390
2-amino-5-butyl-4-(3,4-dimethoxyphenyl)-6-phenylpyridin-1-ium-3-carbonitrile
CID 7378052
2-amino-6-ethyl-5-methyl-4-naphthalen-1-ylpyridin-1-ium-3-carbonitrile
CID 6952838
2-amino-4-(3-bromo-4-methoxyphenyl)-5-ethyl-6-propylpyridine-3-carbonitrile
CID 4635175
2-amino-4-(3-ethoxy-4-hydroxyphenyl)-6-ethyl-5-methylpyridin-1-ium-3-carbonitrile
CID 6951887
6-(3-bromophenyl)-N-ethyl-5-propylpyrimidin-4-amine
CID 115504003
2-amino-5-ethyl-4-(4-methylphenyl)-6-propylpyridine-3-carbonitrile
CID 4634975
2-amino-5-ethyl-6-phenyl-4-[3-(trifluoromethyl)phenyl]pyridine-3-carbonitrile
CID 3400568
2-amino-4-(4-bromothiophen-2-yl)-5-ethyl-6-phenylpyridine-3-carbonitrile
CID 5208158
4-(3-bromophenyl)-5-heptan-4-yl-1,2-oxazol-3-amine
CID 82987497
4-(3-bromophenyl)-5-pentan-2-yl-1H-pyrazol-3-amine
CID 43560970

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-bromophenyl)-5-ethyl-6-propylpyridin-1-ium-3-carbonitrile?
The IUPAC name of 2-amino-4-(3-bromophenyl)-5-ethyl-6-propylpyridin-1-ium-3-carbonitrile (CID 6925430) is 2-amino-4-(3-bromophenyl)-5-ethyl-6-propylpyridin-1-ium-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(3-bromophenyl)-5-ethyl-6-propylpyridin-1-ium-3-carbonitrile?
The canonical SMILES for 2-amino-4-(3-bromophenyl)-5-ethyl-6-propylpyridin-1-ium-3-carbonitrile is CCCc1[nH+]c(N)c(C#N)c(-c2cccc(Br)c2)c1CC.
What is the InChIKey of 2-amino-4-(3-bromophenyl)-5-ethyl-6-propylpyridin-1-ium-3-carbonitrile?
The InChIKey is JAKLHHDIUOMZGW-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H18BrN3/c1-3-6-15-13(4-2)16(14(10-19)17(20)21-15)11-7-5-8-12(18)9-11/h5,7-9H,3-4,6H2,1-2H3,(H2,20,21)/p+1.
What are the key properties of 2-amino-4-(3-bromophenyl)-5-ethyl-6-propylpyridin-1-ium-3-carbonitrile?
2-amino-4-(3-bromophenyl)-5-ethyl-6-propylpyridin-1-ium-3-carbonitrile has a molecular weight of 345.26 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3-bromophenyl)-5-ethyl-6-propylpyridin-1-ium-3-carbonitrile is sourced from PubChem (CID 6925430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).