4-[[4-(ethylaminomethyl)phenoxy]methyl]-3-methylbenzonitrile

C18H20N2O — CID 114479463

IUPAC4-[[4-(ethylaminomethyl)phenoxy]methyl]-3-methylbenzonitrile
SMILESCCNCc1ccc(OCc2ccc(C#N)cc2C)cc1
InChIInChI=1S/C18H20N2O/c1-3-20-12-15-5-8-18(9-6-15)21-13-17-7-4-16(11-19)10-14(17)2/h4-10,20H,3,12-13H2,1-2H3
InChIKeyDFVACYFUYGAHIU-UHFFFAOYSA-N
MW280.37 g/mol
LogP3.56
Rot. Bonds6

About 4-[[4-(ethylaminomethyl)phenoxy]methyl]-3-methylbenzonitrile

4-[[4-(ethylaminomethyl)phenoxy]methyl]-3-methylbenzonitrile (PubChem CID 114479463) has the molecular formula C18H20N2O and a molecular weight of 280.37 g/mol. Its IUPAC name is 4-[[4-(ethylaminomethyl)phenoxy]methyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[[4-(ethylaminomethyl)phenoxy]methyl]-3-methylbenzonitrile
PubChem CID114479463
Molecular FormulaC18H20N2O
Molecular Weight280.37 g/mol
Exact Mass280.16
IUPAC Name4-[[4-(ethylaminomethyl)phenoxy]methyl]-3-methylbenzonitrile
SMILESCCNCc1ccc(OCc2ccc(C#N)cc2C)cc1
InChIInChI=1S/C18H20N2O/c1-3-20-12-15-5-8-18(9-6-15)21-13-17-7-4-16(11-19)10-14(17)2/h4-10,20H,3,12-13H2,1-2H3
InChIKeyDFVACYFUYGAHIU-UHFFFAOYSA-N
XLogP3.56
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[[4-(ethylaminomethyl)phenoxy]methyl]-3-methylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[4-(bromomethyl)phenoxy]methyl]-3-methylbenzonitrile
CID 114484338
4-[(4-methoxyphenoxy)methyl]-3-methylbenzonitrile
CID 114481488
4-[(4-bromophenoxy)methyl]-3-methylbenzonitrile
CID 114481475
2-[[4-(ethylaminomethyl)phenoxy]methyl]-4-fluorobenzonitrile
CID 107902677
4-[(3-cyanophenoxy)methyl]-3-methylbenzonitrile
CID 114481500
4-[(4-chloro-3-methylphenoxy)methyl]-3-methylbenzonitrile
CID 114481523
4-[[(4-fluorophenyl)methylamino]methyl]-3-methylbenzonitrile
CID 114479694
4-[[4-(ethylaminomethyl)phenoxy]methyl]pyridine-2-carbonitrile
CID 63889419
4-[(4-bromo-3-fluorophenoxy)methyl]-3-methylbenzonitrile
CID 114481636
4-[(4-chloro-3-fluorophenoxy)methyl]-3-methylbenzonitrile
CID 114481658
3-methyl-4-[[(4-propan-2-ylphenyl)methylamino]methyl]benzonitrile
CID 114480165
4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-methylbenzonitrile
CID 114480280

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(ethylaminomethyl)phenoxy]methyl]-3-methylbenzonitrile?
The IUPAC name of 4-[[4-(ethylaminomethyl)phenoxy]methyl]-3-methylbenzonitrile (CID 114479463) is 4-[[4-(ethylaminomethyl)phenoxy]methyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[[4-(ethylaminomethyl)phenoxy]methyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[[4-(ethylaminomethyl)phenoxy]methyl]-3-methylbenzonitrile is CCNCc1ccc(OCc2ccc(C#N)cc2C)cc1.
What is the InChIKey of 4-[[4-(ethylaminomethyl)phenoxy]methyl]-3-methylbenzonitrile?
The InChIKey is DFVACYFUYGAHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O/c1-3-20-12-15-5-8-18(9-6-15)21-13-17-7-4-16(11-19)10-14(17)2/h4-10,20H,3,12-13H2,1-2H3.
What are the key properties of 4-[[4-(ethylaminomethyl)phenoxy]methyl]-3-methylbenzonitrile?
4-[[4-(ethylaminomethyl)phenoxy]methyl]-3-methylbenzonitrile has a molecular weight of 280.37 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(ethylaminomethyl)phenoxy]methyl]-3-methylbenzonitrile is sourced from PubChem (CID 114479463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).