2-(N,3-dimethylanilino)-4-methoxybenzonitrile

C16H16N2O — CID 81299255

IUPAC2-(N,3-dimethylanilino)-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(N(C)c2cccc(C)c2)c1
InChIInChI=1S/C16H16N2O/c1-12-5-4-6-14(9-12)18(2)16-10-15(19-3)8-7-13(16)11-17/h4-10H,1-3H3
InChIKeyAXTFGGDXYWXOHQ-UHFFFAOYSA-N
MW252.32 g/mol
LogP3.64
Rot. Bonds3

About 2-(N,3-dimethylanilino)-4-methoxybenzonitrile

2-(N,3-dimethylanilino)-4-methoxybenzonitrile (PubChem CID 81299255) has the molecular formula C16H16N2O and a molecular weight of 252.32 g/mol. Its IUPAC name is 2-(N,3-dimethylanilino)-4-methoxybenzonitrile.

Molecular Properties

Compound Name2-(N,3-dimethylanilino)-4-methoxybenzonitrile
PubChem CID81299255
Molecular FormulaC16H16N2O
Molecular Weight252.32 g/mol
Exact Mass252.13
IUPAC Name2-(N,3-dimethylanilino)-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(N(C)c2cccc(C)c2)c1
InChIInChI=1S/C16H16N2O/c1-12-5-4-6-14(9-12)18(2)16-10-15(19-3)8-7-13(16)11-17/h4-10H,1-3H3
InChIKeyAXTFGGDXYWXOHQ-UHFFFAOYSA-N
XLogP3.64
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-methoxyphenyl)-N,3-dimethylaniline
CID 57317971
N-(4-methoxyphenyl)-N,3-dimethylaniline
CID 58090553
2-bromo-4-(N,3-dimethylanilino)benzonitrile
CID 107276249
4-chloro-2-(4-methoxy-N-methylanilino)benzonitrile
CID 63093755
2-(N-ethyl-3-hydroxyanilino)-4-methoxybenzonitrile
CID 107735253
4-(N,3-dimethylanilino)-2-(trifluoromethyl)benzonitrile
CID 63510824
5-methoxy-3-N-methyl-3-N-(3-methylphenyl)benzene-1,3-diamine
CID 80738542
2-[(2-hydroxycyclohexyl)-methylamino]-4-methoxybenzonitrile
CID 102632147
N-(3-isocyanophenyl)-N-methylnaphthalen-1-amine;N-(4-methoxyphenyl)-N-methylnaphthalen-1-amine;bis(N-methyl-N-(3-methylphenyl)naphthalen-1-amine);4-[methyl(naphthalen-1-yl)amino]benzonitrile
CID 159433022
2-[(3-aminophenyl)methyl-ethylamino]-4-methoxybenzonitrile
CID 81300526
2-[(2-bromophenyl)methyl-methylamino]-4-methoxybenzonitrile
CID 81299774
4-methoxy-2-[methyl(2-pyrrolidin-1-ylethyl)amino]benzonitrile
CID 81306441

Frequently Asked Questions

What is the IUPAC name of 2-(N,3-dimethylanilino)-4-methoxybenzonitrile?
The IUPAC name of 2-(N,3-dimethylanilino)-4-methoxybenzonitrile (CID 81299255) is 2-(N,3-dimethylanilino)-4-methoxybenzonitrile.
What is the SMILES notation for 2-(N,3-dimethylanilino)-4-methoxybenzonitrile?
The canonical SMILES for 2-(N,3-dimethylanilino)-4-methoxybenzonitrile is COc1ccc(C#N)c(N(C)c2cccc(C)c2)c1.
What is the InChIKey of 2-(N,3-dimethylanilino)-4-methoxybenzonitrile?
The InChIKey is AXTFGGDXYWXOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O/c1-12-5-4-6-14(9-12)18(2)16-10-15(19-3)8-7-13(16)11-17/h4-10H,1-3H3.
What are the key properties of 2-(N,3-dimethylanilino)-4-methoxybenzonitrile?
2-(N,3-dimethylanilino)-4-methoxybenzonitrile has a molecular weight of 252.32 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N,3-dimethylanilino)-4-methoxybenzonitrile is sourced from PubChem (CID 81299255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).