N-(4-hydroxy-2,5-dimethylphenyl)-2-(prop-2-ynylamino)acetamide

C13H16N2O2 — CID 106954515

IUPACN-(4-hydroxy-2,5-dimethylphenyl)-2-(prop-2-ynylamino)acetamide
SMILESC#CCNCC(=O)Nc1cc(C)c(O)cc1C
InChIInChI=1S/C13H16N2O2/c1-4-5-14-8-13(17)15-11-6-10(3)12(16)7-9(11)2/h1,6-7,14,16H,5,8H2,2-3H3,(H,15,17)
InChIKeyPCPOCXNHXZCLFI-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.17
Rot. Bonds4

About N-(4-hydroxy-2,5-dimethylphenyl)-2-(prop-2-ynylamino)acetamide

N-(4-hydroxy-2,5-dimethylphenyl)-2-(prop-2-ynylamino)acetamide (PubChem CID 106954515) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is N-(4-hydroxy-2,5-dimethylphenyl)-2-(prop-2-ynylamino)acetamide.

Molecular Properties

Compound NameN-(4-hydroxy-2,5-dimethylphenyl)-2-(prop-2-ynylamino)acetamide
PubChem CID106954515
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC NameN-(4-hydroxy-2,5-dimethylphenyl)-2-(prop-2-ynylamino)acetamide
SMILESC#CCNCC(=O)Nc1cc(C)c(O)cc1C
InChIInChI=1S/C13H16N2O2/c1-4-5-14-8-13(17)15-11-6-10(3)12(16)7-9(11)2/h1,6-7,14,16H,5,8H2,2-3H3,(H,15,17)
InChIKeyPCPOCXNHXZCLFI-UHFFFAOYSA-N
XLogP1.17
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-hydroxy-2,5-dimethylphenyl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 106834745
N-(2,3-dimethylphenyl)-2-(prop-2-ynylamino)acetamide
CID 78908653
N-(2-tert-butylphenyl)-2-(prop-2-ynylamino)acetamide
CID 78912848
4-amino-N-(4-hydroxy-2,5-dimethylphenyl)butanamide
CID 106954356
N-(3-fluoro-4-hydroxyphenyl)-2-(prop-2-ynylamino)acetamide
CID 79271448
N-(4,6-dimethylpyrimidin-2-yl)-2-(prop-2-ynylamino)acetamide
CID 79287533
N-(4-bromo-2-chlorophenyl)-2-(prop-2-ynylamino)acetamide
CID 112722691
N-(4-fluoro-2-iodophenyl)-2-(prop-2-ynylamino)acetamide
CID 79767023
N-(2-chloro-4-fluorophenyl)-2-(prop-2-ynylamino)acetamide
CID 78908681
N-(2-cyano-3-methylphenyl)-2-(prop-2-ynylamino)acetamide
CID 114003133
2-[2-[[2-(prop-2-ynylamino)acetyl]amino]phenyl]acetic acid
CID 79271614
5-(4-hydroxy-2,5-dimethylanilino)-3,3-dimethyl-5-oxopentanoic acid
CID 106953481

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxy-2,5-dimethylphenyl)-2-(prop-2-ynylamino)acetamide?
The IUPAC name of N-(4-hydroxy-2,5-dimethylphenyl)-2-(prop-2-ynylamino)acetamide (CID 106954515) is N-(4-hydroxy-2,5-dimethylphenyl)-2-(prop-2-ynylamino)acetamide.
What is the SMILES notation for N-(4-hydroxy-2,5-dimethylphenyl)-2-(prop-2-ynylamino)acetamide?
The canonical SMILES for N-(4-hydroxy-2,5-dimethylphenyl)-2-(prop-2-ynylamino)acetamide is C#CCNCC(=O)Nc1cc(C)c(O)cc1C.
What is the InChIKey of N-(4-hydroxy-2,5-dimethylphenyl)-2-(prop-2-ynylamino)acetamide?
The InChIKey is PCPOCXNHXZCLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-4-5-14-8-13(17)15-11-6-10(3)12(16)7-9(11)2/h1,6-7,14,16H,5,8H2,2-3H3,(H,15,17).
What are the key properties of N-(4-hydroxy-2,5-dimethylphenyl)-2-(prop-2-ynylamino)acetamide?
N-(4-hydroxy-2,5-dimethylphenyl)-2-(prop-2-ynylamino)acetamide has a molecular weight of 232.28 g/mol, XLogP of 1.17, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxy-2,5-dimethylphenyl)-2-(prop-2-ynylamino)acetamide is sourced from PubChem (CID 106954515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).