N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-2,2-dimethylbutanamide

C16H21NO2 — CID 107577873

IUPACN-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-2,2-dimethylbutanamide
SMILESCCC(C)(C)C(=O)Nc1cc(C)cc(C#CCO)c1
InChIInChI=1S/C16H21NO2/c1-5-16(3,4)15(19)17-14-10-12(2)9-13(11-14)7-6-8-18/h9-11,18H,5,8H2,1-4H3,(H,17,19)
InChIKeyJIBRERHNCGGDGN-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.71
Rot. Bonds3

About N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-2,2-dimethylbutanamide

N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-2,2-dimethylbutanamide (PubChem CID 107577873) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-2,2-dimethylbutanamide.

Molecular Properties

Compound NameN-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-2,2-dimethylbutanamide
PubChem CID107577873
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC NameN-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-2,2-dimethylbutanamide
SMILESCCC(C)(C)C(=O)Nc1cc(C)cc(C#CCO)c1
InChIInChI=1S/C16H21NO2/c1-5-16(3,4)15(19)17-14-10-12(2)9-13(11-14)7-6-8-18/h9-11,18H,5,8H2,1-4H3,(H,17,19)
InChIKeyJIBRERHNCGGDGN-UHFFFAOYSA-N
XLogP2.71
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
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-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-2-methoxy-2-methylpropanamide
CID 107578023
N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3,4,4-trimethylpentanamide
CID 107578011
N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3-methylpentanamide
CID 107577890
N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]bicyclo[4.1.0]heptane-7-carboxamide
CID 107578019
N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 107577845
N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]thiadiazole-5-carboxamide
CID 107577931
N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-1H-pyrrole-2-carboxamide
CID 107577901
2,2-dimethyl-N-(3-methylphenyl)butanamide
CID 669985
N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-1,3-dimethylpyrazole-4-carboxamide
CID 107577952
N-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2,2-dimethylbutanamide
CID 55102917
[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]urea
CID 107578950
N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-2,2-dimethylcyclopentane-1-carboxamide
CID 107577993

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-2,2-dimethylbutanamide?
The IUPAC name of N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-2,2-dimethylbutanamide (CID 107577873) is N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-2,2-dimethylbutanamide.
What is the SMILES notation for N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-2,2-dimethylbutanamide?
The canonical SMILES for N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-2,2-dimethylbutanamide is CCC(C)(C)C(=O)Nc1cc(C)cc(C#CCO)c1.
What is the InChIKey of N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-2,2-dimethylbutanamide?
The InChIKey is JIBRERHNCGGDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-5-16(3,4)15(19)17-14-10-12(2)9-13(11-14)7-6-8-18/h9-11,18H,5,8H2,1-4H3,(H,17,19).
What are the key properties of N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-2,2-dimethylbutanamide?
N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-2,2-dimethylbutanamide has a molecular weight of 259.35 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-2,2-dimethylbutanamide is sourced from PubChem (CID 107577873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).