4-[[2-(aminomethyl)-4-methoxyphenoxy]methyl]-3-methylbenzonitrile

C17H18N2O2 — CID 114479461

IUPAC4-[[2-(aminomethyl)-4-methoxyphenoxy]methyl]-3-methylbenzonitrile
SMILESCOc1ccc(OCc2ccc(C#N)cc2C)c(CN)c1
InChIInChI=1S/C17H18N2O2/c1-12-7-13(9-18)3-4-14(12)11-21-17-6-5-16(20-2)8-15(17)10-19/h3-8H,10-11,19H2,1-2H3
InChIKeyHDNNPGREFOMIMX-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.91
Rot. Bonds5

About 4-[[2-(aminomethyl)-4-methoxyphenoxy]methyl]-3-methylbenzonitrile

4-[[2-(aminomethyl)-4-methoxyphenoxy]methyl]-3-methylbenzonitrile (PubChem CID 114479461) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 4-[[2-(aminomethyl)-4-methoxyphenoxy]methyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[[2-(aminomethyl)-4-methoxyphenoxy]methyl]-3-methylbenzonitrile
PubChem CID114479461
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name4-[[2-(aminomethyl)-4-methoxyphenoxy]methyl]-3-methylbenzonitrile
SMILESCOc1ccc(OCc2ccc(C#N)cc2C)c(CN)c1
InChIInChI=1S/C17H18N2O2/c1-12-7-13(9-18)3-4-14(12)11-21-17-6-5-16(20-2)8-15(17)10-19/h3-8H,10-11,19H2,1-2H3
InChIKeyHDNNPGREFOMIMX-UHFFFAOYSA-N
XLogP2.91
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[2-(aminomethyl)-4-methoxyphenoxy]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-methoxyphenoxy)methyl]-3-methylbenzonitrile
CID 114481488
4-[(4-cyano-2-methoxyphenoxy)methyl]-3-methylbenzonitrile
CID 114481463
[2-[(2,5-dimethylphenyl)methoxy]-5-methoxyphenyl]methanamine
CID 61481790
4-[[2-(2-aminoethyl)-4-fluorophenoxy]methyl]-3-methylbenzonitrile
CID 107699998
4-[(4-bromophenoxy)methyl]-3-methylbenzonitrile
CID 114481475
4-[(2,6-dimethoxyphenoxy)methyl]-3-methylbenzonitrile
CID 114481454
4-[(4-chloro-2-methylphenoxy)methyl]-3-methylbenzonitrile
CID 114481490
4-[(2-amino-4-chlorophenoxy)methyl]-3-methylbenzonitrile
CID 114478962
4-[(2-chloro-4-methylphenoxy)methyl]-3-methylbenzonitrile
CID 114481611
[2-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methanamine
CID 60878519
4-[[4-(bromomethyl)phenoxy]methyl]-3-methylbenzonitrile
CID 114484338
3-methyl-4-[[2-(methylaminomethyl)phenoxy]methyl]benzonitrile
CID 114479464

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(aminomethyl)-4-methoxyphenoxy]methyl]-3-methylbenzonitrile?
The IUPAC name of 4-[[2-(aminomethyl)-4-methoxyphenoxy]methyl]-3-methylbenzonitrile (CID 114479461) is 4-[[2-(aminomethyl)-4-methoxyphenoxy]methyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[[2-(aminomethyl)-4-methoxyphenoxy]methyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[[2-(aminomethyl)-4-methoxyphenoxy]methyl]-3-methylbenzonitrile is COc1ccc(OCc2ccc(C#N)cc2C)c(CN)c1.
What is the InChIKey of 4-[[2-(aminomethyl)-4-methoxyphenoxy]methyl]-3-methylbenzonitrile?
The InChIKey is HDNNPGREFOMIMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-12-7-13(9-18)3-4-14(12)11-21-17-6-5-16(20-2)8-15(17)10-19/h3-8H,10-11,19H2,1-2H3.
What are the key properties of 4-[[2-(aminomethyl)-4-methoxyphenoxy]methyl]-3-methylbenzonitrile?
4-[[2-(aminomethyl)-4-methoxyphenoxy]methyl]-3-methylbenzonitrile has a molecular weight of 282.34 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(aminomethyl)-4-methoxyphenoxy]methyl]-3-methylbenzonitrile is sourced from PubChem (CID 114479461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).