2-[3-[(3-ethynylanilino)methyl]-4-hydroxyphenyl]acetonitrile

C17H14N2O — CID 142621749

IUPAC2-[3-[(3-ethynylanilino)methyl]-4-hydroxyphenyl]acetonitrile
SMILESC#Cc1cccc(NCc2cc(CC#N)ccc2O)c1
InChIInChI=1S/C17H14N2O/c1-2-13-4-3-5-16(11-13)19-12-15-10-14(8-9-18)6-7-17(15)20/h1,3-7,10-11,19-20H,8,12H2
InChIKeyQGWKYYRLHQDXNX-UHFFFAOYSA-N
MW262.31 g/mol
LogP3.05
Rot. Bonds4

About 2-[3-[(3-ethynylanilino)methyl]-4-hydroxyphenyl]acetonitrile

2-[3-[(3-ethynylanilino)methyl]-4-hydroxyphenyl]acetonitrile (PubChem CID 142621749) has the molecular formula C17H14N2O and a molecular weight of 262.31 g/mol. Its IUPAC name is 2-[3-[(3-ethynylanilino)methyl]-4-hydroxyphenyl]acetonitrile.

Molecular Properties

Compound Name2-[3-[(3-ethynylanilino)methyl]-4-hydroxyphenyl]acetonitrile
PubChem CID142621749
Molecular FormulaC17H14N2O
Molecular Weight262.31 g/mol
Exact Mass262.11
IUPAC Name2-[3-[(3-ethynylanilino)methyl]-4-hydroxyphenyl]acetonitrile
SMILESC#Cc1cccc(NCc2cc(CC#N)ccc2O)c1
InChIInChI=1S/C17H14N2O/c1-2-13-4-3-5-16(11-13)19-12-15-10-14(8-9-18)6-7-17(15)20/h1,3-7,10-11,19-20H,8,12H2
InChIKeyQGWKYYRLHQDXNX-UHFFFAOYSA-N
XLogP3.05
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-ethynylanilino)methyl]-4-hydroxyphenyl]acetonitrile?
The IUPAC name of 2-[3-[(3-ethynylanilino)methyl]-4-hydroxyphenyl]acetonitrile (CID 142621749) is 2-[3-[(3-ethynylanilino)methyl]-4-hydroxyphenyl]acetonitrile.
What is the SMILES notation for 2-[3-[(3-ethynylanilino)methyl]-4-hydroxyphenyl]acetonitrile?
The canonical SMILES for 2-[3-[(3-ethynylanilino)methyl]-4-hydroxyphenyl]acetonitrile is C#Cc1cccc(NCc2cc(CC#N)ccc2O)c1.
What is the InChIKey of 2-[3-[(3-ethynylanilino)methyl]-4-hydroxyphenyl]acetonitrile?
The InChIKey is QGWKYYRLHQDXNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O/c1-2-13-4-3-5-16(11-13)19-12-15-10-14(8-9-18)6-7-17(15)20/h1,3-7,10-11,19-20H,8,12H2.
What are the key properties of 2-[3-[(3-ethynylanilino)methyl]-4-hydroxyphenyl]acetonitrile?
2-[3-[(3-ethynylanilino)methyl]-4-hydroxyphenyl]acetonitrile has a molecular weight of 262.31 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-ethynylanilino)methyl]-4-hydroxyphenyl]acetonitrile is sourced from PubChem (CID 142621749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).