2-[(3-ethynylanilino)methyl]-4-methylphenol

C16H15NO — CID 63322524

IUPAC2-[(3-ethynylanilino)methyl]-4-methylphenol
SMILESC#Cc1cccc(NCc2cc(C)ccc2O)c1
InChIInChI=1S/C16H15NO/c1-3-13-5-4-6-15(10-13)17-11-14-9-12(2)7-8-16(14)18/h1,4-10,17-18H,11H2,2H3
InChIKeyLTYLXZNWNKIXLB-UHFFFAOYSA-N
MW237.30 g/mol
LogP3.29
Rot. Bonds3

About 2-[(3-ethynylanilino)methyl]-4-methylphenol

2-[(3-ethynylanilino)methyl]-4-methylphenol (PubChem CID 63322524) has the molecular formula C16H15NO and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-[(3-ethynylanilino)methyl]-4-methylphenol.

Molecular Properties

Compound Name2-[(3-ethynylanilino)methyl]-4-methylphenol
PubChem CID63322524
Molecular FormulaC16H15NO
Molecular Weight237.30 g/mol
Exact Mass237.12
IUPAC Name2-[(3-ethynylanilino)methyl]-4-methylphenol
SMILESC#Cc1cccc(NCc2cc(C)ccc2O)c1
InChIInChI=1S/C16H15NO/c1-3-13-5-4-6-15(10-13)17-11-14-9-12(2)7-8-16(14)18/h1,4-10,17-18H,11H2,2H3
InChIKeyLTYLXZNWNKIXLB-UHFFFAOYSA-N
XLogP3.29
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-fluoroanilino)methyl]-4-methylphenol
CID 63323256
4-methyl-2-[[3-(trifluoromethyl)anilino]methyl]phenol
CID 63323664
2-[(3-methylanilino)methyl]benzene-1,4-diol
CID 82681028
2-[(3,4-dimethylanilino)methyl]-4-methylphenol
CID 63323211
2-[(4-hydroxyanilino)methyl]-4-methylphenol
CID 55205511
2-[(3-ethynylanilino)methyl]-5-nitrosophenol
CID 142621586
4-methyl-2-[[3-(2-methylpropoxy)anilino]methyl]phenol
CID 63325074
N-[(2,3-dichlorophenyl)methyl]-3-ethynylaniline
CID 29053249
3-ethynyl-N-[(2,4,5-trifluorophenyl)methyl]aniline
CID 104854412
2-[(3,5-difluoroanilino)methyl]-4-methylphenol
CID 63323682
2-[(2-fluoroanilino)methyl]-4-methylphenol;2-[(3-fluoroanilino)methyl]-4-methylphenol;2-[(4-fluoroanilino)methyl]-4-methylphenol
CID 167548987
2-[(3-ethynylanilino)methyl]benzoic acid
CID 103230660

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethynylanilino)methyl]-4-methylphenol?
The IUPAC name of 2-[(3-ethynylanilino)methyl]-4-methylphenol (CID 63322524) is 2-[(3-ethynylanilino)methyl]-4-methylphenol.
What is the SMILES notation for 2-[(3-ethynylanilino)methyl]-4-methylphenol?
The canonical SMILES for 2-[(3-ethynylanilino)methyl]-4-methylphenol is C#Cc1cccc(NCc2cc(C)ccc2O)c1.
What is the InChIKey of 2-[(3-ethynylanilino)methyl]-4-methylphenol?
The InChIKey is LTYLXZNWNKIXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO/c1-3-13-5-4-6-15(10-13)17-11-14-9-12(2)7-8-16(14)18/h1,4-10,17-18H,11H2,2H3.
What are the key properties of 2-[(3-ethynylanilino)methyl]-4-methylphenol?
2-[(3-ethynylanilino)methyl]-4-methylphenol has a molecular weight of 237.30 g/mol, XLogP of 3.29, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethynylanilino)methyl]-4-methylphenol is sourced from PubChem (CID 63322524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).