N-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]-2,2-dimethylpropanamide

C16H21NO2 — CID 55025099

IUPACN-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]-2,2-dimethylpropanamide
SMILESCc1ccc(NC(=O)C(C)(C)C)c(C#CCCO)c1
InChIInChI=1S/C16H21NO2/c1-12-8-9-14(17-15(19)16(2,3)4)13(11-12)7-5-6-10-18/h8-9,11,18H,6,10H2,1-4H3,(H,17,19)
InChIKeyKFXOMVLDLMOOMS-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.71
Rot. Bonds2

About N-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]-2,2-dimethylpropanamide

N-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]-2,2-dimethylpropanamide (PubChem CID 55025099) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is N-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]-2,2-dimethylpropanamide
PubChem CID55025099
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC NameN-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]-2,2-dimethylpropanamide
SMILESCc1ccc(NC(=O)C(C)(C)C)c(C#CCCO)c1
InChIInChI=1S/C16H21NO2/c1-12-8-9-14(17-15(19)16(2,3)4)13(11-12)7-5-6-10-18/h8-9,11,18H,6,10H2,1-4H3,(H,17,19)
InChIKeyKFXOMVLDLMOOMS-UHFFFAOYSA-N
XLogP2.71
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]cyclopropanecarboxamide
CID 60804593
N-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]pyrimidine-5-carboxamide
CID 102922406
1-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]-3-propylurea
CID 60815059
N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-2,2-dimethylpropanamide
CID 81270405
2-ethoxy-N-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]acetamide
CID 60803704
N-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]-1H-pyrazole-4-carboxamide
CID 63079801
N-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 60802849
N-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]oxane-2-carboxamide
CID 62214635
N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-2,2-dimethylpropanamide
CID 60804187
N-[2-(3-aminoprop-1-ynyl)-4-methylphenyl]-2,2-dimethylbutanamide
CID 62677312
N-[3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-2,2-dimethylpropanamide
CID 65435657
N-[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]cyclopropanecarboxamide
CID 82767048

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]-2,2-dimethylpropanamide (CID 55025099) is N-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]-2,2-dimethylpropanamide is Cc1ccc(NC(=O)C(C)(C)C)c(C#CCCO)c1.
What is the InChIKey of N-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]-2,2-dimethylpropanamide?
The InChIKey is KFXOMVLDLMOOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-12-8-9-14(17-15(19)16(2,3)4)13(11-12)7-5-6-10-18/h8-9,11,18H,6,10H2,1-4H3,(H,17,19).
What are the key properties of N-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]-2,2-dimethylpropanamide?
N-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]-2,2-dimethylpropanamide has a molecular weight of 259.35 g/mol, XLogP of 2.71, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 55025099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).