4-[[(6-ethoxy-3-pyridinyl)amino]methyl]-3-methylbenzonitrile

C16H17N3O — CID 114480567

IUPAC4-[[(6-ethoxy-3-pyridinyl)amino]methyl]-3-methylbenzonitrile
SMILESCCOc1ccc(NCc2ccc(C#N)cc2C)cn1
InChIInChI=1S/C16H17N3O/c1-3-20-16-7-6-15(11-19-16)18-10-14-5-4-13(9-17)8-12(14)2/h4-8,11,18H,3,10H2,1-2H3
InChIKeyMMQIBGOTQBSVGU-UHFFFAOYSA-N
MW267.33 g/mol
LogP3.27
Rot. Bonds5

About 4-[[(6-ethoxy-3-pyridinyl)amino]methyl]-3-methylbenzonitrile

4-[[(6-ethoxy-3-pyridinyl)amino]methyl]-3-methylbenzonitrile (PubChem CID 114480567) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is 4-[[(6-ethoxy-3-pyridinyl)amino]methyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[[(6-ethoxy-3-pyridinyl)amino]methyl]-3-methylbenzonitrile
PubChem CID114480567
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC Name4-[[(6-ethoxy-3-pyridinyl)amino]methyl]-3-methylbenzonitrile
SMILESCCOc1ccc(NCc2ccc(C#N)cc2C)cn1
InChIInChI=1S/C16H17N3O/c1-3-20-16-7-6-15(11-19-16)18-10-14-5-4-13(9-17)8-12(14)2/h4-8,11,18H,3,10H2,1-2H3
InChIKeyMMQIBGOTQBSVGU-UHFFFAOYSA-N
XLogP3.27
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-bromo-3,5-dimethylanilino)methyl]-3-methylbenzonitrile
CID 107573699
4-[(3-bromo-4-methoxyanilino)methyl]-3-methylbenzonitrile
CID 114480463
4-[(3-fluoro-5-methylanilino)methyl]-3-methylbenzonitrile
CID 114480505
4-[(4-cyano-2-methylphenyl)methylamino]benzamide
CID 114479640
2-[[5-[(2,4-dimethylphenyl)methylamino]-2-pyridinyl]oxy]ethanol
CID 109379933
N-[3-[(4-cyano-2-methylphenyl)methylamino]phenyl]acetamide
CID 114479664
3-methyl-4-[(2,4,5-trichloroanilino)methyl]benzonitrile
CID 114479610
4-[[[6-(2-hydroxyethoxy)-3-pyridinyl]amino]methyl]benzonitrile
CID 109379854
3-methyl-4-[(2-propylanilino)methyl]benzonitrile
CID 114480098
4-[(4-methoxy-2-methylanilino)methyl]-3-methylbenzonitrile
CID 114480278
2-[(6-ethoxy-3-pyridinyl)amino]-6-methylpyrimidine-4-carbonitrile
CID 107544878
4-(butylaminomethyl)-3-methylbenzonitrile
CID 114479615

Frequently Asked Questions

What is the IUPAC name of 4-[[(6-ethoxy-3-pyridinyl)amino]methyl]-3-methylbenzonitrile?
The IUPAC name of 4-[[(6-ethoxy-3-pyridinyl)amino]methyl]-3-methylbenzonitrile (CID 114480567) is 4-[[(6-ethoxy-3-pyridinyl)amino]methyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[[(6-ethoxy-3-pyridinyl)amino]methyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[[(6-ethoxy-3-pyridinyl)amino]methyl]-3-methylbenzonitrile is CCOc1ccc(NCc2ccc(C#N)cc2C)cn1.
What is the InChIKey of 4-[[(6-ethoxy-3-pyridinyl)amino]methyl]-3-methylbenzonitrile?
The InChIKey is MMQIBGOTQBSVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O/c1-3-20-16-7-6-15(11-19-16)18-10-14-5-4-13(9-17)8-12(14)2/h4-8,11,18H,3,10H2,1-2H3.
What are the key properties of 4-[[(6-ethoxy-3-pyridinyl)amino]methyl]-3-methylbenzonitrile?
4-[[(6-ethoxy-3-pyridinyl)amino]methyl]-3-methylbenzonitrile has a molecular weight of 267.33 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6-ethoxy-3-pyridinyl)amino]methyl]-3-methylbenzonitrile is sourced from PubChem (CID 114480567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).