N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3-methylpentanamide

C16H21NO2 — CID 107577890

IUPACN-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3-methylpentanamide
SMILESCCC(C)CC(=O)Nc1cc(C)cc(C#CCO)c1
InChIInChI=1S/C16H21NO2/c1-4-12(2)10-16(19)17-15-9-13(3)8-14(11-15)6-5-7-18/h8-9,11-12,18H,4,7,10H2,1-3H3,(H,17,19)
InChIKeyHXFPQAOFLYKIBS-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.71
Rot. Bonds4

About N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3-methylpentanamide

N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3-methylpentanamide (PubChem CID 107577890) 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]-3-methylpentanamide.

Molecular Properties

Compound NameN-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3-methylpentanamide
PubChem CID107577890
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC NameN-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3-methylpentanamide
SMILESCCC(C)CC(=O)Nc1cc(C)cc(C#CCO)c1
InChIInChI=1S/C16H21NO2/c1-4-12(2)10-16(19)17-15-9-13(3)8-14(11-15)6-5-7-18/h8-9,11-12,18H,4,7,10H2,1-3H3,(H,17,19)
InChIKeyHXFPQAOFLYKIBS-UHFFFAOYSA-N
XLogP2.71
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
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]-3,4,4-trimethylpentanamide
CID 107578011
N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-2,2-dimethylbutanamide
CID 107577873
N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3-methylpentanamide
CID 114875840
N-[5-(3-hydroxyprop-1-ynyl)-2-methoxyphenyl]-3-methylpentanamide
CID 114875807
N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-2-methoxy-2-methylpropanamide
CID 107578023
N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-2-pyridin-2-ylacetamide
CID 107578033
N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-2-ethoxyacetamide
CID 107578672
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
N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-1,3-dimethylpyrazole-4-carboxamide
CID 107577952

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3-methylpentanamide?
The IUPAC name of N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3-methylpentanamide (CID 107577890) is N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3-methylpentanamide.
What is the SMILES notation for N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3-methylpentanamide?
The canonical SMILES for N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3-methylpentanamide is CCC(C)CC(=O)Nc1cc(C)cc(C#CCO)c1.
What is the InChIKey of N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3-methylpentanamide?
The InChIKey is HXFPQAOFLYKIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-4-12(2)10-16(19)17-15-9-13(3)8-14(11-15)6-5-7-18/h8-9,11-12,18H,4,7,10H2,1-3H3,(H,17,19).
What are the key properties of N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3-methylpentanamide?
N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3-methylpentanamide has a molecular weight of 259.35 g/mol, XLogP of 2.71, 4 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]-3-methylpentanamide is sourced from PubChem (CID 107577890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).