3-[3-(ethylaminomethyl)phenyl]-4-methoxybenzonitrile

C17H18N2O — CID 106951070

IUPAC3-[3-(ethylaminomethyl)phenyl]-4-methoxybenzonitrile
SMILESCCNCc1cccc(-c2cc(C#N)ccc2OC)c1
InChIInChI=1S/C17H18N2O/c1-3-19-12-14-5-4-6-15(9-14)16-10-13(11-18)7-8-17(16)20-2/h4-10,19H,3,12H2,1-2H3
InChIKeyOFYOHRBGEVZDMZ-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.34
Rot. Bonds5

About 3-[3-(ethylaminomethyl)phenyl]-4-methoxybenzonitrile

3-[3-(ethylaminomethyl)phenyl]-4-methoxybenzonitrile (PubChem CID 106951070) has the molecular formula C17H18N2O and a molecular weight of 266.34 g/mol. Its IUPAC name is 3-[3-(ethylaminomethyl)phenyl]-4-methoxybenzonitrile.

Molecular Properties

Compound Name3-[3-(ethylaminomethyl)phenyl]-4-methoxybenzonitrile
PubChem CID106951070
Molecular FormulaC17H18N2O
Molecular Weight266.34 g/mol
Exact Mass266.14
IUPAC Name3-[3-(ethylaminomethyl)phenyl]-4-methoxybenzonitrile
SMILESCCNCc1cccc(-c2cc(C#N)ccc2OC)c1
InChIInChI=1S/C17H18N2O/c1-3-19-12-14-5-4-6-15(9-14)16-10-13(11-18)7-8-17(16)20-2/h4-10,19H,3,12H2,1-2H3
InChIKeyOFYOHRBGEVZDMZ-UHFFFAOYSA-N
XLogP3.34
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-(2-methoxyphenyl)phenyl]methyl]ethanamine
CID 54911742
tert-butyl N-[[3-(5-cyano-2-methoxyphenyl)phenyl]methyl]carbamate
CID 86607705
3-[3-(ethylaminomethyl)-4-fluorophenyl]-4-methoxybenzonitrile
CID 106951097
3-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]benzonitrile
CID 60917854
3-[2-(ethylaminomethyl)-5-methylphenyl]-4-methoxybenzonitrile
CID 106951073
3-(2-methoxy-5-methylphenyl)benzonitrile
CID 39245698
4-[(3-cyanophenyl)methylamino]-3-methoxybenzonitrile
CID 104843630
N-[[3-(2-methoxyphenyl)phenyl]methyl]propan-1-amine
CID 54911743
4-methoxy-3-[4-[(propan-2-ylamino)methyl]phenyl]benzonitrile
CID 106951045
3-[3-(aminomethyl)-4-methoxyphenyl]-4-methoxybenzonitrile
CID 106951075
3-[[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]methyl]benzonitrile
CID 104646106
4-methoxy-3-[5-[(propan-2-ylamino)methyl]-3-pyridinyl]benzonitrile
CID 106951034

Frequently Asked Questions

What is the IUPAC name of 3-[3-(ethylaminomethyl)phenyl]-4-methoxybenzonitrile?
The IUPAC name of 3-[3-(ethylaminomethyl)phenyl]-4-methoxybenzonitrile (CID 106951070) is 3-[3-(ethylaminomethyl)phenyl]-4-methoxybenzonitrile.
What is the SMILES notation for 3-[3-(ethylaminomethyl)phenyl]-4-methoxybenzonitrile?
The canonical SMILES for 3-[3-(ethylaminomethyl)phenyl]-4-methoxybenzonitrile is CCNCc1cccc(-c2cc(C#N)ccc2OC)c1.
What is the InChIKey of 3-[3-(ethylaminomethyl)phenyl]-4-methoxybenzonitrile?
The InChIKey is OFYOHRBGEVZDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O/c1-3-19-12-14-5-4-6-15(9-14)16-10-13(11-18)7-8-17(16)20-2/h4-10,19H,3,12H2,1-2H3.
What are the key properties of 3-[3-(ethylaminomethyl)phenyl]-4-methoxybenzonitrile?
3-[3-(ethylaminomethyl)phenyl]-4-methoxybenzonitrile has a molecular weight of 266.34 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(ethylaminomethyl)phenyl]-4-methoxybenzonitrile is sourced from PubChem (CID 106951070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).