2-[(2-prop-2-ynoxyphenyl)methylamino]benzonitrile

C17H14N2O — CID 28615865

IUPAC2-[(2-prop-2-ynoxyphenyl)methylamino]benzonitrile
SMILESC#CCOc1ccccc1CNc1ccccc1C#N
InChIInChI=1S/C17H14N2O/c1-2-11-20-17-10-6-4-8-15(17)13-19-16-9-5-3-7-14(16)12-18/h1,3-10,19H,11,13H2
InChIKeyWLHFCTVRIQZVNP-UHFFFAOYSA-N
MW262.31 g/mol
LogP3.18
Rot. Bonds5

About 2-[(2-prop-2-ynoxyphenyl)methylamino]benzonitrile

2-[(2-prop-2-ynoxyphenyl)methylamino]benzonitrile (PubChem CID 28615865) has the molecular formula C17H14N2O and a molecular weight of 262.31 g/mol. Its IUPAC name is 2-[(2-prop-2-ynoxyphenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name2-[(2-prop-2-ynoxyphenyl)methylamino]benzonitrile
PubChem CID28615865
Molecular FormulaC17H14N2O
Molecular Weight262.31 g/mol
Exact Mass262.11
IUPAC Name2-[(2-prop-2-ynoxyphenyl)methylamino]benzonitrile
SMILESC#CCOc1ccccc1CNc1ccccc1C#N
InChIInChI=1S/C17H14N2O/c1-2-11-20-17-10-6-4-8-15(17)13-19-16-9-5-3-7-14(16)12-18/h1,3-10,19H,11,13H2
InChIKeyWLHFCTVRIQZVNP-UHFFFAOYSA-N
XLogP3.18
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-prop-2-ynoxybenzonitrile
CID 11040948
2-bromo-5-fluoro-N-[(2-prop-2-ynoxyphenyl)methyl]aniline
CID 107632860
4-bromo-N-[(2-prop-2-ynoxyphenyl)methyl]aniline
CID 28616119
2-fluoro-5-methyl-N-[(2-prop-2-ynoxyphenyl)methyl]aniline
CID 28968124
2-[(2-ethoxyphenyl)methylamino]-5-fluorobenzonitrile
CID 79033707
2-[(2,3-dihydroxyphenyl)methylamino]benzonitrile
CID 61317436
N-[(2-prop-2-ynoxyphenyl)methyl]propan-2-amine
CID 28610201
2-[2-[(2-cyanoanilino)methyl]phenyl]acetic acid
CID 81317628
2-[(3-bromo-2-hydroxyphenyl)methylamino]benzonitrile
CID 61390093
2-amino-3-[(2-methoxyphenyl)methylamino]benzonitrile
CID 104716155
N-[(2-prop-2-ynoxyphenyl)methyl]-1H-pyrazol-4-amine
CID 43539873
2-methyl-3-[(2-prop-2-ynoxyphenyl)methylamino]propanenitrile
CID 62646548

Frequently Asked Questions

What is the IUPAC name of 2-[(2-prop-2-ynoxyphenyl)methylamino]benzonitrile?
The IUPAC name of 2-[(2-prop-2-ynoxyphenyl)methylamino]benzonitrile (CID 28615865) is 2-[(2-prop-2-ynoxyphenyl)methylamino]benzonitrile.
What is the SMILES notation for 2-[(2-prop-2-ynoxyphenyl)methylamino]benzonitrile?
The canonical SMILES for 2-[(2-prop-2-ynoxyphenyl)methylamino]benzonitrile is C#CCOc1ccccc1CNc1ccccc1C#N.
What is the InChIKey of 2-[(2-prop-2-ynoxyphenyl)methylamino]benzonitrile?
The InChIKey is WLHFCTVRIQZVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O/c1-2-11-20-17-10-6-4-8-15(17)13-19-16-9-5-3-7-14(16)12-18/h1,3-10,19H,11,13H2.
What are the key properties of 2-[(2-prop-2-ynoxyphenyl)methylamino]benzonitrile?
2-[(2-prop-2-ynoxyphenyl)methylamino]benzonitrile has a molecular weight of 262.31 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-prop-2-ynoxyphenyl)methylamino]benzonitrile is sourced from PubChem (CID 28615865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).