4-[[1-(4-hydroxyphenyl)propylamino]methyl]benzonitrile

C17H18N2O — CID 60918427

IUPAC4-[[1-(4-hydroxyphenyl)propylamino]methyl]benzonitrile
SMILESCCC(NCc1ccc(C#N)cc1)c1ccc(O)cc1
InChIInChI=1S/C17H18N2O/c1-2-17(15-7-9-16(20)10-8-15)19-12-14-5-3-13(11-18)4-6-14/h3-10,17,19-20H,2,12H2,1H3
InChIKeyYELYVFTYBUCRGD-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.50
Rot. Bonds5

About 4-[[1-(4-hydroxyphenyl)propylamino]methyl]benzonitrile

4-[[1-(4-hydroxyphenyl)propylamino]methyl]benzonitrile (PubChem CID 60918427) has the molecular formula C17H18N2O and a molecular weight of 266.34 g/mol. Its IUPAC name is 4-[[1-(4-hydroxyphenyl)propylamino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[1-(4-hydroxyphenyl)propylamino]methyl]benzonitrile
PubChem CID60918427
Molecular FormulaC17H18N2O
Molecular Weight266.34 g/mol
Exact Mass266.14
IUPAC Name4-[[1-(4-hydroxyphenyl)propylamino]methyl]benzonitrile
SMILESCCC(NCc1ccc(C#N)cc1)c1ccc(O)cc1
InChIInChI=1S/C17H18N2O/c1-2-17(15-7-9-16(20)10-8-15)19-12-14-5-3-13(11-18)4-6-14/h3-10,17,19-20H,2,12H2,1H3
InChIKeyYELYVFTYBUCRGD-UHFFFAOYSA-N
XLogP3.50
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[1-[(4-ethylphenyl)methylamino]propyl]phenol
CID 106899400
4-[[(4-hydroxyphenyl)methylamino]methyl]benzonitrile
CID 60776871
4-[1-[[4-(hydroxymethyl)phenyl]methylamino]ethyl]benzonitrile
CID 110009797
4-[(4-hydroxyanilino)methyl]benzonitrile
CID 43742708
4-[1-[(2-ethylphenyl)methylamino]propyl]phenol
CID 64680918
4-[(1-phenylhexylamino)methyl]phenol
CID 115715711
4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]benzonitrile
CID 79254098
4-[[1-(4-ethylsulfanylphenyl)ethylamino]methyl]benzonitrile
CID 119114921
4-hydroxybenzonitrile
CID 53435365
4-[(R)-hydroxy-(4-hydroxyphenyl)methyl]benzonitrile
CID 125469519
1-(4-chlorophenyl)-N-[(4-methylphenyl)methyl]propan-1-amine
CID 43081616
1-(4-fluorophenyl)-N-[(4-propan-2-ylphenyl)methyl]propan-1-amine
CID 63454016

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-hydroxyphenyl)propylamino]methyl]benzonitrile?
The IUPAC name of 4-[[1-(4-hydroxyphenyl)propylamino]methyl]benzonitrile (CID 60918427) is 4-[[1-(4-hydroxyphenyl)propylamino]methyl]benzonitrile.
What is the SMILES notation for 4-[[1-(4-hydroxyphenyl)propylamino]methyl]benzonitrile?
The canonical SMILES for 4-[[1-(4-hydroxyphenyl)propylamino]methyl]benzonitrile is CCC(NCc1ccc(C#N)cc1)c1ccc(O)cc1.
What is the InChIKey of 4-[[1-(4-hydroxyphenyl)propylamino]methyl]benzonitrile?
The InChIKey is YELYVFTYBUCRGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O/c1-2-17(15-7-9-16(20)10-8-15)19-12-14-5-3-13(11-18)4-6-14/h3-10,17,19-20H,2,12H2,1H3.
What are the key properties of 4-[[1-(4-hydroxyphenyl)propylamino]methyl]benzonitrile?
4-[[1-(4-hydroxyphenyl)propylamino]methyl]benzonitrile has a molecular weight of 266.34 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-hydroxyphenyl)propylamino]methyl]benzonitrile is sourced from PubChem (CID 60918427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).