2-(4-hydroxybut-1-ynyl)-N-methyl-N-(3-methylbutyl)benzamide

C17H23NO2 — CID 61429076

IUPAC2-(4-hydroxybut-1-ynyl)-N-methyl-N-(3-methylbutyl)benzamide
SMILESCC(C)CCN(C)C(=O)c1ccccc1C#CCCO
InChIInChI=1S/C17H23NO2/c1-14(2)11-12-18(3)17(20)16-10-5-4-8-15(16)9-6-7-13-19/h4-5,8,10,14,19H,7,11-13H2,1-3H3
InChIKeyOCUNBWMRTNVENF-UHFFFAOYSA-N
MW273.38 g/mol
LogP2.54
Rot. Bonds5

About 2-(4-hydroxybut-1-ynyl)-N-methyl-N-(3-methylbutyl)benzamide

2-(4-hydroxybut-1-ynyl)-N-methyl-N-(3-methylbutyl)benzamide (PubChem CID 61429076) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 2-(4-hydroxybut-1-ynyl)-N-methyl-N-(3-methylbutyl)benzamide.

Molecular Properties

Compound Name2-(4-hydroxybut-1-ynyl)-N-methyl-N-(3-methylbutyl)benzamide
PubChem CID61429076
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name2-(4-hydroxybut-1-ynyl)-N-methyl-N-(3-methylbutyl)benzamide
SMILESCC(C)CCN(C)C(=O)c1ccccc1C#CCCO
InChIInChI=1S/C17H23NO2/c1-14(2)11-12-18(3)17(20)16-10-5-4-8-15(16)9-6-7-13-19/h4-5,8,10,14,19H,7,11-13H2,1-3H3
InChIKeyOCUNBWMRTNVENF-UHFFFAOYSA-N
XLogP2.54
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-hydroxybut-1-ynyl)-N-methyl-N-pentan-2-ylbenzamide
CID 60817182
2-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-methylbutan-2-yl)benzamide
CID 63960510
2-(4-hydroxybut-1-ynyl)-N-methyl-N-[(2-methylcyclopropyl)methyl]benzamide
CID 63858720
2-(4-hydroxybut-1-ynyl)-N-[2-[methyl(propan-2-yl)amino]ethyl]benzamide
CID 62641420
2-[methyl(3-methylbutyl)carbamoyl]benzoic acid
CID 60948718
3-(3-hydroxyprop-1-ynyl)-N-methyl-N-(3-methylbutyl)pyridine-4-carboxamide
CID 66482656
N-[2-[ethyl(methyl)amino]ethyl]-2-(4-hydroxybut-1-ynyl)benzamide
CID 62640326
2-(3-aminoprop-1-ynyl)-N,5-dimethyl-N-(3-methylbutyl)benzamide
CID 81112615
N-methyl-2-(methylamino)-N-(3-methylbutyl)benzamide
CID 61377480
2-(ethylamino)-N-methyl-N-(3-methylbutyl)benzamide
CID 62177256
N-butan-2-yl-2-(4-hydroxybut-1-ynyl)benzamide
CID 54922339
N-[2-(dimethylamino)ethyl]-4-fluoro-2-(4-hydroxybut-1-ynyl)-N-methylbenzamide
CID 63699667

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxybut-1-ynyl)-N-methyl-N-(3-methylbutyl)benzamide?
The IUPAC name of 2-(4-hydroxybut-1-ynyl)-N-methyl-N-(3-methylbutyl)benzamide (CID 61429076) is 2-(4-hydroxybut-1-ynyl)-N-methyl-N-(3-methylbutyl)benzamide.
What is the SMILES notation for 2-(4-hydroxybut-1-ynyl)-N-methyl-N-(3-methylbutyl)benzamide?
The canonical SMILES for 2-(4-hydroxybut-1-ynyl)-N-methyl-N-(3-methylbutyl)benzamide is CC(C)CCN(C)C(=O)c1ccccc1C#CCCO.
What is the InChIKey of 2-(4-hydroxybut-1-ynyl)-N-methyl-N-(3-methylbutyl)benzamide?
The InChIKey is OCUNBWMRTNVENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-14(2)11-12-18(3)17(20)16-10-5-4-8-15(16)9-6-7-13-19/h4-5,8,10,14,19H,7,11-13H2,1-3H3.
What are the key properties of 2-(4-hydroxybut-1-ynyl)-N-methyl-N-(3-methylbutyl)benzamide?
2-(4-hydroxybut-1-ynyl)-N-methyl-N-(3-methylbutyl)benzamide has a molecular weight of 273.38 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxybut-1-ynyl)-N-methyl-N-(3-methylbutyl)benzamide is sourced from PubChem (CID 61429076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).