3-[2-(ethylaminomethyl)-5-methylphenyl]-4-methoxybenzonitrile

C18H20N2O — CID 106951073

IUPAC3-[2-(ethylaminomethyl)-5-methylphenyl]-4-methoxybenzonitrile
SMILESCCNCc1ccc(C)cc1-c1cc(C#N)ccc1OC
InChIInChI=1S/C18H20N2O/c1-4-20-12-15-7-5-13(2)9-16(15)17-10-14(11-19)6-8-18(17)21-3/h5-10,20H,4,12H2,1-3H3
InChIKeySHZOOGAJOGUGCR-UHFFFAOYSA-N
MW280.37 g/mol
LogP3.65
Rot. Bonds5

About 3-[2-(ethylaminomethyl)-5-methylphenyl]-4-methoxybenzonitrile

3-[2-(ethylaminomethyl)-5-methylphenyl]-4-methoxybenzonitrile (PubChem CID 106951073) has the molecular formula C18H20N2O and a molecular weight of 280.37 g/mol. Its IUPAC name is 3-[2-(ethylaminomethyl)-5-methylphenyl]-4-methoxybenzonitrile.

Molecular Properties

Compound Name3-[2-(ethylaminomethyl)-5-methylphenyl]-4-methoxybenzonitrile
PubChem CID106951073
Molecular FormulaC18H20N2O
Molecular Weight280.37 g/mol
Exact Mass280.16
IUPAC Name3-[2-(ethylaminomethyl)-5-methylphenyl]-4-methoxybenzonitrile
SMILESCCNCc1ccc(C)cc1-c1cc(C#N)ccc1OC
InChIInChI=1S/C18H20N2O/c1-4-20-12-15-7-5-13(2)9-16(15)17-10-14(11-19)6-8-18(17)21-3/h5-10,20H,4,12H2,1-3H3
InChIKeySHZOOGAJOGUGCR-UHFFFAOYSA-N
XLogP3.65
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-(ethylaminomethyl)-4-fluorophenyl]-4-methoxybenzonitrile
CID 106951097
3-[3-(ethylaminomethyl)phenyl]-4-methoxybenzonitrile
CID 106951070
3-(2-methoxy-5-methylphenyl)benzonitrile
CID 39245698
3-[(2-methoxy-5-methylphenyl)methylamino]benzonitrile
CID 43408626
2-[2-(ethylaminomethyl)-4-methylphenoxy]acetonitrile
CID 63323548
N-[[5-(2-methoxy-5-methylphenyl)furan-2-yl]methyl]ethanamine
CID 106887131
4-[(2-bromo-4-methylphenyl)methylamino]-3-methoxybenzonitrile
CID 104848301
3-[2-[1-(ethylamino)ethyl]phenyl]-4-methoxybenzonitrile
CID 106951069
3-[(2-bromo-5-methylanilino)methyl]-4-methoxybenzonitrile
CID 82713778
3-[[4-(ethylaminomethyl)imidazol-1-yl]methyl]-4-methoxybenzonitrile
CID 106718872
4-methoxy-3-[5-(propylaminomethyl)furan-2-yl]benzonitrile
CID 106951094
3-[[[1-(2-hydroxyethyl)cyclopropyl]methylamino]methyl]-4-methoxybenzonitrile
CID 114756535

Frequently Asked Questions

What is the IUPAC name of 3-[2-(ethylaminomethyl)-5-methylphenyl]-4-methoxybenzonitrile?
The IUPAC name of 3-[2-(ethylaminomethyl)-5-methylphenyl]-4-methoxybenzonitrile (CID 106951073) is 3-[2-(ethylaminomethyl)-5-methylphenyl]-4-methoxybenzonitrile.
What is the SMILES notation for 3-[2-(ethylaminomethyl)-5-methylphenyl]-4-methoxybenzonitrile?
The canonical SMILES for 3-[2-(ethylaminomethyl)-5-methylphenyl]-4-methoxybenzonitrile is CCNCc1ccc(C)cc1-c1cc(C#N)ccc1OC.
What is the InChIKey of 3-[2-(ethylaminomethyl)-5-methylphenyl]-4-methoxybenzonitrile?
The InChIKey is SHZOOGAJOGUGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O/c1-4-20-12-15-7-5-13(2)9-16(15)17-10-14(11-19)6-8-18(17)21-3/h5-10,20H,4,12H2,1-3H3.
What are the key properties of 3-[2-(ethylaminomethyl)-5-methylphenyl]-4-methoxybenzonitrile?
3-[2-(ethylaminomethyl)-5-methylphenyl]-4-methoxybenzonitrile has a molecular weight of 280.37 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(ethylaminomethyl)-5-methylphenyl]-4-methoxybenzonitrile is sourced from PubChem (CID 106951073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).