4-[[ethyl(1-methoxypropan-2-yl)amino]methyl]-3-methylbenzonitrile

C15H22N2O — CID 114481121

IUPAC4-[[ethyl(1-methoxypropan-2-yl)amino]methyl]-3-methylbenzonitrile
SMILESCCN(Cc1ccc(C#N)cc1C)C(C)COC
InChIInChI=1S/C15H22N2O/c1-5-17(13(3)11-18-4)10-15-7-6-14(9-16)8-12(15)2/h6-8,13H,5,10-11H2,1-4H3
InChIKeyXUKKGOVZZCPTGK-UHFFFAOYSA-N
MW246.35 g/mol
LogP2.72
Rot. Bonds6

About 4-[[ethyl(1-methoxypropan-2-yl)amino]methyl]-3-methylbenzonitrile

4-[[ethyl(1-methoxypropan-2-yl)amino]methyl]-3-methylbenzonitrile (PubChem CID 114481121) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 4-[[ethyl(1-methoxypropan-2-yl)amino]methyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[[ethyl(1-methoxypropan-2-yl)amino]methyl]-3-methylbenzonitrile
PubChem CID114481121
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name4-[[ethyl(1-methoxypropan-2-yl)amino]methyl]-3-methylbenzonitrile
SMILESCCN(Cc1ccc(C#N)cc1C)C(C)COC
InChIInChI=1S/C15H22N2O/c1-5-17(13(3)11-18-4)10-15-7-6-14(9-16)8-12(15)2/h6-8,13H,5,10-11H2,1-4H3
InChIKeyXUKKGOVZZCPTGK-UHFFFAOYSA-N
XLogP2.72
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[cyanomethyl(ethyl)amino]methyl]-3-methylbenzonitrile
CID 114480910
3-methyl-4-[[methyl(propan-2-yl)amino]methyl]benzonitrile
CID 114480950
4-[[1-hydroxypropan-2-yl(methyl)amino]methyl]-3-methylbenzonitrile
CID 114481303
4-[[2-hydroxypropyl(methyl)amino]methyl]-3-methylbenzonitrile
CID 114481157
3-[2-[ethyl(1-methoxypropan-2-yl)amino]ethoxy]benzonitrile
CID 54949431
4-[[butan-2-yl(2-methoxyethyl)amino]methyl]-3-fluorobenzonitrile
CID 54942311
4-[(4-methoxy-N-methylanilino)methyl]-3-methylbenzonitrile
CID 114481139
3-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]-4-fluorobenzonitrile
CID 103188917
4-bromo-3-[[ethyl(1-methoxypropan-2-yl)amino]methyl]aniline
CID 115297660
4-[[2-aminoethyl(methyl)amino]methyl]-3-methylbenzonitrile
CID 114484816
3-fluoro-4-[2-methoxyethyl(1-methoxypropan-2-yl)amino]benzonitrile
CID 55004953
4-amino-3-[1-methoxypropan-2-yl(methyl)amino]benzonitrile
CID 104711661

Frequently Asked Questions

What is the IUPAC name of 4-[[ethyl(1-methoxypropan-2-yl)amino]methyl]-3-methylbenzonitrile?
The IUPAC name of 4-[[ethyl(1-methoxypropan-2-yl)amino]methyl]-3-methylbenzonitrile (CID 114481121) is 4-[[ethyl(1-methoxypropan-2-yl)amino]methyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[[ethyl(1-methoxypropan-2-yl)amino]methyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[[ethyl(1-methoxypropan-2-yl)amino]methyl]-3-methylbenzonitrile is CCN(Cc1ccc(C#N)cc1C)C(C)COC.
What is the InChIKey of 4-[[ethyl(1-methoxypropan-2-yl)amino]methyl]-3-methylbenzonitrile?
The InChIKey is XUKKGOVZZCPTGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-5-17(13(3)11-18-4)10-15-7-6-14(9-16)8-12(15)2/h6-8,13H,5,10-11H2,1-4H3.
What are the key properties of 4-[[ethyl(1-methoxypropan-2-yl)amino]methyl]-3-methylbenzonitrile?
4-[[ethyl(1-methoxypropan-2-yl)amino]methyl]-3-methylbenzonitrile has a molecular weight of 246.35 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[ethyl(1-methoxypropan-2-yl)amino]methyl]-3-methylbenzonitrile is sourced from PubChem (CID 114481121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).