5-[(N-ethyl-3-methylanilino)methyl]-2-methoxybenzonitrile

C18H20N2O — CID 65344258

IUPAC5-[(N-ethyl-3-methylanilino)methyl]-2-methoxybenzonitrile
SMILESCCN(Cc1ccc(OC)c(C#N)c1)c1cccc(C)c1
InChIInChI=1S/C18H20N2O/c1-4-20(17-7-5-6-14(2)10-17)13-15-8-9-18(21-3)16(11-15)12-19/h5-11H,4,13H2,1-3H3
InChIKeyOZXZAHSVIYWXIT-UHFFFAOYSA-N
MW280.37 g/mol
LogP3.90
Rot. Bonds5

About 5-[(N-ethyl-3-methylanilino)methyl]-2-methoxybenzonitrile

5-[(N-ethyl-3-methylanilino)methyl]-2-methoxybenzonitrile (PubChem CID 65344258) has the molecular formula C18H20N2O and a molecular weight of 280.37 g/mol. Its IUPAC name is 5-[(N-ethyl-3-methylanilino)methyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-[(N-ethyl-3-methylanilino)methyl]-2-methoxybenzonitrile
PubChem CID65344258
Molecular FormulaC18H20N2O
Molecular Weight280.37 g/mol
Exact Mass280.16
IUPAC Name5-[(N-ethyl-3-methylanilino)methyl]-2-methoxybenzonitrile
SMILESCCN(Cc1ccc(OC)c(C#N)c1)c1cccc(C)c1
InChIInChI=1S/C18H20N2O/c1-4-20(17-7-5-6-14(2)10-17)13-15-8-9-18(21-3)16(11-15)12-19/h5-11H,4,13H2,1-3H3
InChIKeyOZXZAHSVIYWXIT-UHFFFAOYSA-N
XLogP3.90
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(N-ethyl-3-methylanilino)methyl]-2-methoxyphenol
CID 82981487
N-ethyl-N-[[4-[(N-ethyl-3-methylanilino)methyl]phenyl]methyl]-3-methylaniline
CID 23342282
3-[(N-ethyl-3-methylanilino)methyl]-2-fluorobenzonitrile
CID 107114931
2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-6-fluorobenzonitrile
CID 133383913
4-[(N-ethyl-3-methylanilino)methyl]phenol
CID 82973646
2-methoxy-5-[(N,2,4-trimethylanilino)methyl]benzonitrile
CID 65343788
5-[[ethyl(2-methoxyethyl)amino]methyl]-2-methoxybenzonitrile
CID 65344165
2-[2-(N-ethyl-3-methylanilino)ethoxy]benzonitrile
CID 61076936
5-[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]pyridine-2-carbonitrile
CID 176963272
4-[(3-aminophenyl)methyl-ethylamino]-2-methylbenzonitrile
CID 81278698
5-[[cyclopropylmethyl(ethyl)amino]methyl]-2-methoxybenzonitrile
CID 65343933
acetonitrile;N-benzyl-N-ethyl-3-methylaniline;N,3-dimethylaniline
CID 158779403

Frequently Asked Questions

What is the IUPAC name of 5-[(N-ethyl-3-methylanilino)methyl]-2-methoxybenzonitrile?
The IUPAC name of 5-[(N-ethyl-3-methylanilino)methyl]-2-methoxybenzonitrile (CID 65344258) is 5-[(N-ethyl-3-methylanilino)methyl]-2-methoxybenzonitrile.
What is the SMILES notation for 5-[(N-ethyl-3-methylanilino)methyl]-2-methoxybenzonitrile?
The canonical SMILES for 5-[(N-ethyl-3-methylanilino)methyl]-2-methoxybenzonitrile is CCN(Cc1ccc(OC)c(C#N)c1)c1cccc(C)c1.
What is the InChIKey of 5-[(N-ethyl-3-methylanilino)methyl]-2-methoxybenzonitrile?
The InChIKey is OZXZAHSVIYWXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O/c1-4-20(17-7-5-6-14(2)10-17)13-15-8-9-18(21-3)16(11-15)12-19/h5-11H,4,13H2,1-3H3.
What are the key properties of 5-[(N-ethyl-3-methylanilino)methyl]-2-methoxybenzonitrile?
5-[(N-ethyl-3-methylanilino)methyl]-2-methoxybenzonitrile has a molecular weight of 280.37 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(N-ethyl-3-methylanilino)methyl]-2-methoxybenzonitrile is sourced from PubChem (CID 65344258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).