3-methyl-4-[[2-(methylaminomethyl)phenoxy]methyl]benzonitrile

C17H18N2O — CID 114479464

IUPAC3-methyl-4-[[2-(methylaminomethyl)phenoxy]methyl]benzonitrile
SMILESCNCc1ccccc1OCc1ccc(C#N)cc1C
InChIInChI=1S/C17H18N2O/c1-13-9-14(10-18)7-8-16(13)12-20-17-6-4-3-5-15(17)11-19-2/h3-9,19H,11-12H2,1-2H3
InChIKeyMRMPWOMPLCPZBR-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.17
Rot. Bonds5

About 3-methyl-4-[[2-(methylaminomethyl)phenoxy]methyl]benzonitrile

3-methyl-4-[[2-(methylaminomethyl)phenoxy]methyl]benzonitrile (PubChem CID 114479464) has the molecular formula C17H18N2O and a molecular weight of 266.34 g/mol. Its IUPAC name is 3-methyl-4-[[2-(methylaminomethyl)phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name3-methyl-4-[[2-(methylaminomethyl)phenoxy]methyl]benzonitrile
PubChem CID114479464
Molecular FormulaC17H18N2O
Molecular Weight266.34 g/mol
Exact Mass266.14
IUPAC Name3-methyl-4-[[2-(methylaminomethyl)phenoxy]methyl]benzonitrile
SMILESCNCc1ccccc1OCc1ccc(C#N)cc1C
InChIInChI=1S/C17H18N2O/c1-13-9-14(10-18)7-8-16(13)12-20-17-6-4-3-5-15(17)11-19-2/h3-9,19H,11-12H2,1-2H3
InChIKeyMRMPWOMPLCPZBR-UHFFFAOYSA-N
XLogP3.17
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 ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[4-bromo-2-(methylaminomethyl)phenoxy]methyl]-3-methylbenzonitrile
CID 114479466
4-[[2-(1-aminoethyl)phenoxy]methyl]-3-methylbenzonitrile
CID 114479449
4-[(2,6-dimethoxyphenoxy)methyl]-3-methylbenzonitrile
CID 114481454
4-[(2-amino-3-pyridinyl)oxymethyl]-3-methylbenzonitrile
CID 114478972
4-[(4-cyano-2-methoxyphenoxy)methyl]-3-methylbenzonitrile
CID 114481463
4-[(3-cyanophenoxy)methyl]-3-methylbenzonitrile
CID 114481500
4-[(4-chloro-2-methylphenoxy)methyl]-3-methylbenzonitrile
CID 114481490
4-[[2-(2-aminoethyl)-4-fluorophenoxy]methyl]-3-methylbenzonitrile
CID 107699998
4-[(2-chloro-4-methylphenoxy)methyl]-3-methylbenzonitrile
CID 114481611
4-[(3-chloro-2-formylphenoxy)methyl]-3-methylbenzonitrile
CID 114482390
4-[(4-methoxyphenoxy)methyl]-3-methylbenzonitrile
CID 114481488
1-[2-[[4-methoxy-2-(methylaminomethyl)phenyl]methoxy]phenyl]-N-methylmethanamine
CID 123641873

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[[2-(methylaminomethyl)phenoxy]methyl]benzonitrile?
The IUPAC name of 3-methyl-4-[[2-(methylaminomethyl)phenoxy]methyl]benzonitrile (CID 114479464) is 3-methyl-4-[[2-(methylaminomethyl)phenoxy]methyl]benzonitrile.
What is the SMILES notation for 3-methyl-4-[[2-(methylaminomethyl)phenoxy]methyl]benzonitrile?
The canonical SMILES for 3-methyl-4-[[2-(methylaminomethyl)phenoxy]methyl]benzonitrile is CNCc1ccccc1OCc1ccc(C#N)cc1C.
What is the InChIKey of 3-methyl-4-[[2-(methylaminomethyl)phenoxy]methyl]benzonitrile?
The InChIKey is MRMPWOMPLCPZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O/c1-13-9-14(10-18)7-8-16(13)12-20-17-6-4-3-5-15(17)11-19-2/h3-9,19H,11-12H2,1-2H3.
What are the key properties of 3-methyl-4-[[2-(methylaminomethyl)phenoxy]methyl]benzonitrile?
3-methyl-4-[[2-(methylaminomethyl)phenoxy]methyl]benzonitrile has a molecular weight of 266.34 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[[2-(methylaminomethyl)phenoxy]methyl]benzonitrile is sourced from PubChem (CID 114479464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).