4-[[2-(1-aminoethyl)phenoxy]methyl]-3-methylbenzonitrile

C17H18N2O — CID 114479449

IUPAC4-[[2-(1-aminoethyl)phenoxy]methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1COc1ccccc1C(C)N
InChIInChI=1S/C17H18N2O/c1-12-9-14(10-18)7-8-15(12)11-20-17-6-4-3-5-16(17)13(2)19/h3-9,13H,11,19H2,1-2H3
InChIKeyKYHDUPIKRFSWOF-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.47
Rot. Bonds4

About 4-[[2-(1-aminoethyl)phenoxy]methyl]-3-methylbenzonitrile

4-[[2-(1-aminoethyl)phenoxy]methyl]-3-methylbenzonitrile (PubChem CID 114479449) has the molecular formula C17H18N2O and a molecular weight of 266.34 g/mol. Its IUPAC name is 4-[[2-(1-aminoethyl)phenoxy]methyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[[2-(1-aminoethyl)phenoxy]methyl]-3-methylbenzonitrile
PubChem CID114479449
Molecular FormulaC17H18N2O
Molecular Weight266.34 g/mol
Exact Mass266.14
IUPAC Name4-[[2-(1-aminoethyl)phenoxy]methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1COc1ccccc1C(C)N
InChIInChI=1S/C17H18N2O/c1-12-9-14(10-18)7-8-15(12)11-20-17-6-4-3-5-16(17)13(2)19/h3-9,13H,11,19H2,1-2H3
InChIKeyKYHDUPIKRFSWOF-UHFFFAOYSA-N
XLogP3.47
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[[2-(1-aminoethyl)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-[[2-[(1S)-1-aminoethyl]-5-bromophenoxy]methyl]-3-methylbenzonitrile
CID 102947267
1-[2-[(4-fluoro-2-methylphenyl)methoxy]phenyl]ethanamine
CID 114345723
(1S)-1-[2-[(2-methylphenyl)methoxy]phenyl]ethanamine
CID 30079943
3-methyl-4-[[2-(methylaminomethyl)phenoxy]methyl]benzonitrile
CID 114479464
4-[(2-amino-3-pyridinyl)oxymethyl]-3-methylbenzonitrile
CID 114478972
4-[[2-[(1S)-1-aminoethyl]-4-fluorophenoxy]methyl]-3-chlorobenzonitrile
CID 102663705
4-[(2,6-dimethoxyphenoxy)methyl]-3-methylbenzonitrile
CID 114481454
4-[(4-cyano-2-methoxyphenoxy)methyl]-3-methylbenzonitrile
CID 114481463
3-[[2-[(1S)-1-aminoethyl]-5-fluorophenoxy]methyl]-4-fluorobenzonitrile
CID 63368105
4-[[3-(2-aminopropyl)phenoxy]methyl]-3-methylbenzonitrile
CID 114485078
4-[(2-butan-2-ylphenoxy)methyl]-3-fluorobenzonitrile
CID 43080958
(1S)-1-[2-[(2-chloro-4-methylphenyl)methoxy]phenyl]ethanamine
CID 106861855

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(1-aminoethyl)phenoxy]methyl]-3-methylbenzonitrile?
The IUPAC name of 4-[[2-(1-aminoethyl)phenoxy]methyl]-3-methylbenzonitrile (CID 114479449) is 4-[[2-(1-aminoethyl)phenoxy]methyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[[2-(1-aminoethyl)phenoxy]methyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[[2-(1-aminoethyl)phenoxy]methyl]-3-methylbenzonitrile is Cc1cc(C#N)ccc1COc1ccccc1C(C)N.
What is the InChIKey of 4-[[2-(1-aminoethyl)phenoxy]methyl]-3-methylbenzonitrile?
The InChIKey is KYHDUPIKRFSWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O/c1-12-9-14(10-18)7-8-15(12)11-20-17-6-4-3-5-16(17)13(2)19/h3-9,13H,11,19H2,1-2H3.
What are the key properties of 4-[[2-(1-aminoethyl)phenoxy]methyl]-3-methylbenzonitrile?
4-[[2-(1-aminoethyl)phenoxy]methyl]-3-methylbenzonitrile has a molecular weight of 266.34 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(1-aminoethyl)phenoxy]methyl]-3-methylbenzonitrile is sourced from PubChem (CID 114479449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).