4-[2-[4-(hydroxymethyl)phenyl]ethylamino]benzonitrile

C16H16N2O — CID 133455339

IUPAC4-[2-[4-(hydroxymethyl)phenyl]ethylamino]benzonitrile
SMILESN#Cc1ccc(NCCc2ccc(CO)cc2)cc1
InChIInChI=1S/C16H16N2O/c17-11-14-5-7-16(8-6-14)18-10-9-13-1-3-15(12-19)4-2-13/h1-8,18-19H,9-10,12H2
InChIKeyPIQSCFAGOJNSGO-UHFFFAOYSA-N
MW252.32 g/mol
LogP2.71
Rot. Bonds5

About 4-[2-[4-(hydroxymethyl)phenyl]ethylamino]benzonitrile

4-[2-[4-(hydroxymethyl)phenyl]ethylamino]benzonitrile (PubChem CID 133455339) has the molecular formula C16H16N2O and a molecular weight of 252.32 g/mol. Its IUPAC name is 4-[2-[4-(hydroxymethyl)phenyl]ethylamino]benzonitrile.

Molecular Properties

Compound Name4-[2-[4-(hydroxymethyl)phenyl]ethylamino]benzonitrile
PubChem CID133455339
Molecular FormulaC16H16N2O
Molecular Weight252.32 g/mol
Exact Mass252.13
IUPAC Name4-[2-[4-(hydroxymethyl)phenyl]ethylamino]benzonitrile
SMILESN#Cc1ccc(NCCc2ccc(CO)cc2)cc1
InChIInChI=1S/C16H16N2O/c17-11-14-5-7-16(8-6-14)18-10-9-13-1-3-15(12-19)4-2-13/h1-8,18-19H,9-10,12H2
InChIKeyPIQSCFAGOJNSGO-UHFFFAOYSA-N
XLogP2.71
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(hydroxymethyl)phenyl]ethylamino]benzonitrile?
The IUPAC name of 4-[2-[4-(hydroxymethyl)phenyl]ethylamino]benzonitrile (CID 133455339) is 4-[2-[4-(hydroxymethyl)phenyl]ethylamino]benzonitrile.
What is the SMILES notation for 4-[2-[4-(hydroxymethyl)phenyl]ethylamino]benzonitrile?
The canonical SMILES for 4-[2-[4-(hydroxymethyl)phenyl]ethylamino]benzonitrile is N#Cc1ccc(NCCc2ccc(CO)cc2)cc1.
What is the InChIKey of 4-[2-[4-(hydroxymethyl)phenyl]ethylamino]benzonitrile?
The InChIKey is PIQSCFAGOJNSGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O/c17-11-14-5-7-16(8-6-14)18-10-9-13-1-3-15(12-19)4-2-13/h1-8,18-19H,9-10,12H2.
What are the key properties of 4-[2-[4-(hydroxymethyl)phenyl]ethylamino]benzonitrile?
4-[2-[4-(hydroxymethyl)phenyl]ethylamino]benzonitrile has a molecular weight of 252.32 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(hydroxymethyl)phenyl]ethylamino]benzonitrile is sourced from PubChem (CID 133455339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).