3-[(3-propoxyanilino)methyl]benzonitrile

C17H18N2O — CID 43435811

IUPAC3-[(3-propoxyanilino)methyl]benzonitrile
SMILESCCCOc1cccc(NCc2cccc(C#N)c2)c1
InChIInChI=1S/C17H18N2O/c1-2-9-20-17-8-4-7-16(11-17)19-13-15-6-3-5-14(10-15)12-18/h3-8,10-11,19H,2,9,13H2,1H3
InChIKeySQEHNZMIBPFZRK-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.96
Rot. Bonds6

About 3-[(3-propoxyanilino)methyl]benzonitrile

3-[(3-propoxyanilino)methyl]benzonitrile (PubChem CID 43435811) has the molecular formula C17H18N2O and a molecular weight of 266.34 g/mol. Its IUPAC name is 3-[(3-propoxyanilino)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(3-propoxyanilino)methyl]benzonitrile
PubChem CID43435811
Molecular FormulaC17H18N2O
Molecular Weight266.34 g/mol
Exact Mass266.14
IUPAC Name3-[(3-propoxyanilino)methyl]benzonitrile
SMILESCCCOc1cccc(NCc2cccc(C#N)c2)c1
InChIInChI=1S/C17H18N2O/c1-2-9-20-17-8-4-7-16(11-17)19-13-15-6-3-5-14(10-15)12-18/h3-8,10-11,19H,2,9,13H2,1H3
InChIKeySQEHNZMIBPFZRK-UHFFFAOYSA-N
XLogP3.96
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-amino-5-propoxyanilino)methyl]benzonitrile
CID 80739121
3-butoxy-N-[(3-propoxyphenyl)methyl]aniline
CID 54800692
N-[(3-ethoxyphenyl)methyl]-3-propoxyaniline
CID 54800526
3-propoxy-N-[(4-propoxyphenyl)methyl]aniline
CID 54800585
3-heptoxy-N-[(3-propoxyphenyl)methyl]aniline
CID 54802344
3-bromo-4-[(3-propoxyphenyl)methylamino]benzonitrile
CID 63444091
3-chloro-N-[(3-propoxyphenyl)methyl]aniline
CID 39375106
3-fluoro-N-[(3-propoxyphenyl)methyl]aniline
CID 39360349
4-[[(3-propoxyphenyl)methylamino]methyl]benzonitrile
CID 60957812
3-(2-phenoxyethoxy)-N-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline
CID 54800842
N-[(3-butoxyphenyl)methyl]-3-heptoxyaniline
CID 54802329
3-methylsulfanyl-N-[(3-propoxyphenyl)methyl]aniline
CID 60961433

Frequently Asked Questions

What is the IUPAC name of 3-[(3-propoxyanilino)methyl]benzonitrile?
The IUPAC name of 3-[(3-propoxyanilino)methyl]benzonitrile (CID 43435811) is 3-[(3-propoxyanilino)methyl]benzonitrile.
What is the SMILES notation for 3-[(3-propoxyanilino)methyl]benzonitrile?
The canonical SMILES for 3-[(3-propoxyanilino)methyl]benzonitrile is CCCOc1cccc(NCc2cccc(C#N)c2)c1.
What is the InChIKey of 3-[(3-propoxyanilino)methyl]benzonitrile?
The InChIKey is SQEHNZMIBPFZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O/c1-2-9-20-17-8-4-7-16(11-17)19-13-15-6-3-5-14(10-15)12-18/h3-8,10-11,19H,2,9,13H2,1H3.
What are the key properties of 3-[(3-propoxyanilino)methyl]benzonitrile?
3-[(3-propoxyanilino)methyl]benzonitrile has a molecular weight of 266.34 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-propoxyanilino)methyl]benzonitrile is sourced from PubChem (CID 43435811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).