5-[2-(dimethylamino)ethyl]-2-methoxybenzonitrile

C12H16N2O — CID 117292810

IUPAC5-[2-(dimethylamino)ethyl]-2-methoxybenzonitrile
SMILESCOc1ccc(CCN(C)C)cc1C#N
InChIInChI=1S/C12H16N2O/c1-14(2)7-6-10-4-5-12(15-3)11(8-10)9-13/h4-5,8H,6-7H2,1-3H3
InChIKeyKKABOLSFMLEADL-UHFFFAOYSA-N
MW204.27 g/mol
LogP1.67
Rot. Bonds4

About 5-[2-(dimethylamino)ethyl]-2-methoxybenzonitrile

5-[2-(dimethylamino)ethyl]-2-methoxybenzonitrile (PubChem CID 117292810) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 5-[2-(dimethylamino)ethyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-[2-(dimethylamino)ethyl]-2-methoxybenzonitrile
PubChem CID117292810
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name5-[2-(dimethylamino)ethyl]-2-methoxybenzonitrile
SMILESCOc1ccc(CCN(C)C)cc1C#N
InChIInChI=1S/C12H16N2O/c1-14(2)7-6-10-4-5-12(15-3)11(8-10)9-13/h4-5,8H,6-7H2,1-3H3
InChIKeyKKABOLSFMLEADL-UHFFFAOYSA-N
XLogP1.67
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[2-(dimethylamino)ethylamino]methyl]-2-methoxybenzonitrile
CID 65336385
5-(aminomethyl)-2-methoxybenzonitrile;hydrochloride
CID 71756830
5-[[cyclopropyl(methyl)amino]methyl]-2-methoxybenzonitrile
CID 65344253
2-methoxy-5-[2-(propylamino)ethyl]benzonitrile
CID 65340802
3-[(3-cyano-4-methoxyphenyl)methyl-methylamino]-N-methylpropanamide
CID 103829256
5-[[ethyl(2-methoxyethyl)amino]methyl]-2-methoxybenzonitrile
CID 65344165
2-methoxy-5-(phenylmethoxymethyl)benzonitrile
CID 65343797
2-methoxy-5-[[methyl(2-methylbutyl)amino]methyl]benzonitrile
CID 65344446
2-methoxy-5-[[methyl-(4-methylcyclohexyl)amino]methyl]benzonitrile
CID 65343972
2-methoxy-5-[(N,2,4-trimethylanilino)methyl]benzonitrile
CID 65343788
2-methoxy-5-[[2-methoxyethyl(pentan-3-yl)amino]methyl]benzonitrile
CID 65344071
5-[[cyclopropyl(propyl)amino]methyl]-2-methoxybenzonitrile
CID 65344348

Frequently Asked Questions

What is the IUPAC name of 5-[2-(dimethylamino)ethyl]-2-methoxybenzonitrile?
The IUPAC name of 5-[2-(dimethylamino)ethyl]-2-methoxybenzonitrile (CID 117292810) is 5-[2-(dimethylamino)ethyl]-2-methoxybenzonitrile.
What is the SMILES notation for 5-[2-(dimethylamino)ethyl]-2-methoxybenzonitrile?
The canonical SMILES for 5-[2-(dimethylamino)ethyl]-2-methoxybenzonitrile is COc1ccc(CCN(C)C)cc1C#N.
What is the InChIKey of 5-[2-(dimethylamino)ethyl]-2-methoxybenzonitrile?
The InChIKey is KKABOLSFMLEADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c1-14(2)7-6-10-4-5-12(15-3)11(8-10)9-13/h4-5,8H,6-7H2,1-3H3.
What are the key properties of 5-[2-(dimethylamino)ethyl]-2-methoxybenzonitrile?
5-[2-(dimethylamino)ethyl]-2-methoxybenzonitrile has a molecular weight of 204.27 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(dimethylamino)ethyl]-2-methoxybenzonitrile is sourced from PubChem (CID 117292810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).