3-[3-(3-aminophenyl)propoxy]-4-methylbenzonitrile

C17H18N2O — CID 107658274

IUPAC3-[3-(3-aminophenyl)propoxy]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1OCCCc1cccc(N)c1
InChIInChI=1S/C17H18N2O/c1-13-7-8-15(12-18)11-17(13)20-9-3-5-14-4-2-6-16(19)10-14/h2,4,6-8,10-11H,3,5,9,19H2,1H3
InChIKeyFDFMDKJRORSJNK-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.46
Rot. Bonds5

About 3-[3-(3-aminophenyl)propoxy]-4-methylbenzonitrile

3-[3-(3-aminophenyl)propoxy]-4-methylbenzonitrile (PubChem CID 107658274) has the molecular formula C17H18N2O and a molecular weight of 266.34 g/mol. Its IUPAC name is 3-[3-(3-aminophenyl)propoxy]-4-methylbenzonitrile.

Molecular Properties

Compound Name3-[3-(3-aminophenyl)propoxy]-4-methylbenzonitrile
PubChem CID107658274
Molecular FormulaC17H18N2O
Molecular Weight266.34 g/mol
Exact Mass266.14
IUPAC Name3-[3-(3-aminophenyl)propoxy]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1OCCCc1cccc(N)c1
InChIInChI=1S/C17H18N2O/c1-13-7-8-15(12-18)11-17(13)20-9-3-5-14-4-2-6-16(19)10-14/h2,4,6-8,10-11H,3,5,9,19H2,1H3
InChIKeyFDFMDKJRORSJNK-UHFFFAOYSA-N
XLogP3.46
TPSA59.04 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 ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(6-chlorohexoxy)-4-methylbenzonitrile
CID 107657561
3-(2-amino-3-propoxyphenoxy)-4-methylbenzonitrile
CID 107655206
3-(9-bromononoxy)-4-methylbenzonitrile
CID 107657579
3-(5-cyano-2-methylphenoxy)propane-1-sulfonamide
CID 107661811
4-methyl-3-(3-methylbut-3-enoxy)benzonitrile
CID 104922613
3-[(3-fluorophenyl)methoxy]-4-methylbenzonitrile
CID 103760064
4-(5-cyano-2-methylphenoxy)butanoic acid
CID 107654879
4-methyl-3-(methylsulfanylmethoxy)benzonitrile
CID 131020707
1-(3-aminophenyl)-N-(5-cyano-2-methylphenyl)methanesulfonamide
CID 62104261
3-aminooxy-4-methylbenzonitrile
CID 130500377
4-methyl-3-[2-(propan-2-ylamino)ethoxy]benzonitrile
CID 107658267
4-methyl-3-[2-(4-nitrophenyl)ethoxy]benzonitrile
CID 107663140

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-aminophenyl)propoxy]-4-methylbenzonitrile?
The IUPAC name of 3-[3-(3-aminophenyl)propoxy]-4-methylbenzonitrile (CID 107658274) is 3-[3-(3-aminophenyl)propoxy]-4-methylbenzonitrile.
What is the SMILES notation for 3-[3-(3-aminophenyl)propoxy]-4-methylbenzonitrile?
The canonical SMILES for 3-[3-(3-aminophenyl)propoxy]-4-methylbenzonitrile is Cc1ccc(C#N)cc1OCCCc1cccc(N)c1.
What is the InChIKey of 3-[3-(3-aminophenyl)propoxy]-4-methylbenzonitrile?
The InChIKey is FDFMDKJRORSJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O/c1-13-7-8-15(12-18)11-17(13)20-9-3-5-14-4-2-6-16(19)10-14/h2,4,6-8,10-11H,3,5,9,19H2,1H3.
What are the key properties of 3-[3-(3-aminophenyl)propoxy]-4-methylbenzonitrile?
3-[3-(3-aminophenyl)propoxy]-4-methylbenzonitrile has a molecular weight of 266.34 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-aminophenyl)propoxy]-4-methylbenzonitrile is sourced from PubChem (CID 107658274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).