2-amino-4-(2-chlorophenyl)-5-methyl-6-[(2R)-2-methylbutyl]pyridin-1-ium-3-carbonitrile

C18H21ClN3+ — CID 7324662

IUPAC2-amino-4-(2-chlorophenyl)-5-methyl-6-[(2R)-2-methylbutyl]pyridin-1-ium-3-carbonitrile
SMILESCC[C@@H](C)Cc1[nH+]c(N)c(C#N)c(-c2ccccc2Cl)c1C
InChIInChI=1S/C18H20ClN3/c1-4-11(2)9-16-12(3)17(14(10-20)18(21)22-16)13-7-5-6-8-15(13)19/h5-8,11H,4,9H2,1-3H3,(H2,21,22)/p+1/t11-/m1/s1
InChIKeyVOGHVICLQXVGEL-LLVKDONJSA-O
MW314.84 g/mol
LogP4.17
Rot. Bonds4

About 2-amino-4-(2-chlorophenyl)-5-methyl-6-[(2R)-2-methylbutyl]pyridin-1-ium-3-carbonitrile

2-amino-4-(2-chlorophenyl)-5-methyl-6-[(2R)-2-methylbutyl]pyridin-1-ium-3-carbonitrile (PubChem CID 7324662) has the molecular formula C18H21ClN3+ and a molecular weight of 314.84 g/mol. Its IUPAC name is 2-amino-4-(2-chlorophenyl)-5-methyl-6-[(2R)-2-methylbutyl]pyridin-1-ium-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(2-chlorophenyl)-5-methyl-6-[(2R)-2-methylbutyl]pyridin-1-ium-3-carbonitrile
PubChem CID7324662
Molecular FormulaC18H21ClN3+
Molecular Weight314.84 g/mol
Exact Mass314.14
IUPAC Name2-amino-4-(2-chlorophenyl)-5-methyl-6-[(2R)-2-methylbutyl]pyridin-1-ium-3-carbonitrile
SMILESCC[C@@H](C)Cc1[nH+]c(N)c(C#N)c(-c2ccccc2Cl)c1C
InChIInChI=1S/C18H20ClN3/c1-4-11(2)9-16-12(3)17(14(10-20)18(21)22-16)13-7-5-6-8-15(13)19/h5-8,11H,4,9H2,1-3H3,(H2,21,22)/p+1/t11-/m1/s1
InChIKeyVOGHVICLQXVGEL-LLVKDONJSA-O
XLogP4.17
TPSA63.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.84
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-4-(2-chlorophenyl)-5-methyl-6-[(2R)-2-methylbutyl]pyridine-3-carbonitrile
CID 882406
2-amino-6-ethyl-5-methyl-4-naphthalen-1-ylpyridin-1-ium-3-carbonitrile
CID 6952838
2-amino-5-methyl-6-[(2R)-2-methylbutyl]-4-phenylpyridine-3-carbonitrile
CID 7289453
2-amino-4-chloro-3-(2-chlorophenyl)-6-propan-2-yloxybenzonitrile
CID 175129041
2-chloro-6-(2-methylbutylsulfanyl)benzonitrile
CID 107749377
2-amino-5-methyl-6-[(2R)-2-methylbutyl]-4-(4-nitrophenyl)pyridine-3-carbonitrile
CID 883053
4-(2-chlorophenyl)-2-methylpyridine-3-carbonitrile
CID 122449325
2-amino-4-[4-(dimethylamino)phenyl]-5-methyl-6-[(2S)-2-methylbutyl]pyridine-3-carbonitrile
CID 882962
2-amino-4-(2-chlorophenyl)benzo[h]quinoline-3-carbonitrile
CID 16681031
2-amino-4-(2,4-dichlorophenyl)-6-methoxypyridin-1-ium-3,5-dicarbonitrile
CID 6922232
2-amino-6-chloro-4-methylpyridin-1-ium-3,5-dicarbonitrile
CID 6932804
2-chloro-6-pentan-3-yloxybenzonitrile
CID 114322513

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2-chlorophenyl)-5-methyl-6-[(2R)-2-methylbutyl]pyridin-1-ium-3-carbonitrile?
The IUPAC name of 2-amino-4-(2-chlorophenyl)-5-methyl-6-[(2R)-2-methylbutyl]pyridin-1-ium-3-carbonitrile (CID 7324662) is 2-amino-4-(2-chlorophenyl)-5-methyl-6-[(2R)-2-methylbutyl]pyridin-1-ium-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(2-chlorophenyl)-5-methyl-6-[(2R)-2-methylbutyl]pyridin-1-ium-3-carbonitrile?
The canonical SMILES for 2-amino-4-(2-chlorophenyl)-5-methyl-6-[(2R)-2-methylbutyl]pyridin-1-ium-3-carbonitrile is CC[C@@H](C)Cc1[nH+]c(N)c(C#N)c(-c2ccccc2Cl)c1C.
What is the InChIKey of 2-amino-4-(2-chlorophenyl)-5-methyl-6-[(2R)-2-methylbutyl]pyridin-1-ium-3-carbonitrile?
The InChIKey is VOGHVICLQXVGEL-LLVKDONJSA-O. The full InChI is InChI=1S/C18H20ClN3/c1-4-11(2)9-16-12(3)17(14(10-20)18(21)22-16)13-7-5-6-8-15(13)19/h5-8,11H,4,9H2,1-3H3,(H2,21,22)/p+1/t11-/m1/s1.
What are the key properties of 2-amino-4-(2-chlorophenyl)-5-methyl-6-[(2R)-2-methylbutyl]pyridin-1-ium-3-carbonitrile?
2-amino-4-(2-chlorophenyl)-5-methyl-6-[(2R)-2-methylbutyl]pyridin-1-ium-3-carbonitrile has a molecular weight of 314.84 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2-chlorophenyl)-5-methyl-6-[(2R)-2-methylbutyl]pyridin-1-ium-3-carbonitrile is sourced from PubChem (CID 7324662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).