2-[(4-methoxyphenyl)methylamino]-4,6-dimethylpyridin-1-ium-3-carbonitrile

C16H18N3O+ — CID 7236723

IUPAC2-[(4-methoxyphenyl)methylamino]-4,6-dimethylpyridin-1-ium-3-carbonitrile
SMILESCOc1ccc(CNc2[nH+]c(C)cc(C)c2C#N)cc1
InChIInChI=1S/C16H17N3O/c1-11-8-12(2)19-16(15(11)9-17)18-10-13-4-6-14(20-3)7-5-13/h4-8H,10H2,1-3H3,(H,18,19)/p+1
InChIKeyRITHLVDLOSGTNG-UHFFFAOYSA-O
MW268.34 g/mol
LogP2.61
Rot. Bonds4

About 2-[(4-methoxyphenyl)methylamino]-4,6-dimethylpyridin-1-ium-3-carbonitrile

2-[(4-methoxyphenyl)methylamino]-4,6-dimethylpyridin-1-ium-3-carbonitrile (PubChem CID 7236723) has the molecular formula C16H18N3O+ and a molecular weight of 268.34 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methylamino]-4,6-dimethylpyridin-1-ium-3-carbonitrile.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methylamino]-4,6-dimethylpyridin-1-ium-3-carbonitrile
PubChem CID7236723
Molecular FormulaC16H18N3O+
Molecular Weight268.34 g/mol
Exact Mass268.14
IUPAC Name2-[(4-methoxyphenyl)methylamino]-4,6-dimethylpyridin-1-ium-3-carbonitrile
SMILESCOc1ccc(CNc2[nH+]c(C)cc(C)c2C#N)cc1
InChIInChI=1S/C16H17N3O/c1-11-8-12(2)19-16(15(11)9-17)18-10-13-4-6-14(20-3)7-5-13/h4-8H,10H2,1-3H3,(H,18,19)/p+1
InChIKeyRITHLVDLOSGTNG-UHFFFAOYSA-O
XLogP2.61
TPSA59.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-methoxyphenyl)methylamino]-4-methylbenzonitrile
CID 62103150
5-[(4-methoxyphenyl)methylamino]benzene-1,3-dicarbonitrile
CID 174921952
2-[(4-methoxyphenyl)methylamino]-5-methylbenzonitrile
CID 107926880
N-[(4-methoxyphenyl)methyl]-3,4-dimethylaniline
CID 775241
6-[(4-methoxyphenyl)methylamino]-4-(trifluoromethyl)pyridine-2-carbonitrile
CID 174777830
2-[(4-methoxyphenyl)methoxy]-4,6-dimethylpyridine-3-carbonitrile
CID 61177256
4-amino-2-ethoxy-6-[(4-methoxyphenyl)methylamino]pyridine-3-carbonitrile
CID 70924868
4-amino-3-[(4-methoxyphenyl)methylamino]benzonitrile
CID 104711379
2-N-[(4-methoxyphenyl)methyl]-4,5-dimethylbenzene-1,2-diamine
CID 115126731
2-[(4-cyanophenyl)methylamino]-4,6-dimethylpyridine-3-carbonitrile
CID 60917666
2-[(3-amino-4-methoxyphenyl)methylamino]-4,6-dimethylpyridine-3-carbonitrile
CID 60971500
2-amino-4-(furan-2-yl)-6-[(4-methoxyphenyl)methylamino]pyrimidine-5-carbonitrile
CID 18507326

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methylamino]-4,6-dimethylpyridin-1-ium-3-carbonitrile?
The IUPAC name of 2-[(4-methoxyphenyl)methylamino]-4,6-dimethylpyridin-1-ium-3-carbonitrile (CID 7236723) is 2-[(4-methoxyphenyl)methylamino]-4,6-dimethylpyridin-1-ium-3-carbonitrile.
What is the SMILES notation for 2-[(4-methoxyphenyl)methylamino]-4,6-dimethylpyridin-1-ium-3-carbonitrile?
The canonical SMILES for 2-[(4-methoxyphenyl)methylamino]-4,6-dimethylpyridin-1-ium-3-carbonitrile is COc1ccc(CNc2[nH+]c(C)cc(C)c2C#N)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methylamino]-4,6-dimethylpyridin-1-ium-3-carbonitrile?
The InChIKey is RITHLVDLOSGTNG-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H17N3O/c1-11-8-12(2)19-16(15(11)9-17)18-10-13-4-6-14(20-3)7-5-13/h4-8H,10H2,1-3H3,(H,18,19)/p+1.
What are the key properties of 2-[(4-methoxyphenyl)methylamino]-4,6-dimethylpyridin-1-ium-3-carbonitrile?
2-[(4-methoxyphenyl)methylamino]-4,6-dimethylpyridin-1-ium-3-carbonitrile has a molecular weight of 268.34 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methylamino]-4,6-dimethylpyridin-1-ium-3-carbonitrile is sourced from PubChem (CID 7236723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).