3-(4-hydroxybut-1-ynyl)-5-methyl-N-propan-2-ylbenzamide

C15H19NO2 — CID 115999769

IUPAC3-(4-hydroxybut-1-ynyl)-5-methyl-N-propan-2-ylbenzamide
SMILESCc1cc(C#CCCO)cc(C(=O)NC(C)C)c1
InChIInChI=1S/C15H19NO2/c1-11(2)16-15(18)14-9-12(3)8-13(10-14)6-4-5-7-17/h8-11,17H,5,7H2,1-3H3,(H,16,18)
InChIKeyVVZGMLDKNFVFKD-UHFFFAOYSA-N
MW245.32 g/mol
LogP1.87
Rot. Bonds3

About 3-(4-hydroxybut-1-ynyl)-5-methyl-N-propan-2-ylbenzamide

3-(4-hydroxybut-1-ynyl)-5-methyl-N-propan-2-ylbenzamide (PubChem CID 115999769) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is 3-(4-hydroxybut-1-ynyl)-5-methyl-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name3-(4-hydroxybut-1-ynyl)-5-methyl-N-propan-2-ylbenzamide
PubChem CID115999769
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name3-(4-hydroxybut-1-ynyl)-5-methyl-N-propan-2-ylbenzamide
SMILESCc1cc(C#CCCO)cc(C(=O)NC(C)C)c1
InChIInChI=1S/C15H19NO2/c1-11(2)16-15(18)14-9-12(3)8-13(10-14)6-4-5-7-17/h8-11,17H,5,7H2,1-3H3,(H,16,18)
InChIKeyVVZGMLDKNFVFKD-UHFFFAOYSA-N
XLogP1.87
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 51.87
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-(ethylamino)-2-oxoethyl]-3-(4-hydroxybut-1-ynyl)-5-methylbenzamide
CID 115999888
N-(3-ethoxypropyl)-3-(4-hydroxybut-1-ynyl)-5-methylbenzamide
CID 115999862
methyl 2-[[3-(4-hydroxybut-1-ynyl)-5-methylbenzoyl]-methylamino]acetate
CID 115999883
4-(3,5-dimethylphenyl)but-3-yn-1-ol
CID 60918613
[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-pyrrolidin-1-ylmethanone
CID 115999751
[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-piperidin-1-ylmethanone
CID 115999809
2-fluoro-4-(4-hydroxybut-1-ynyl)-N-propan-2-ylbenzamide
CID 60816110
N-cyclopentyl-3-(4-hydroxybut-1-ynyl)-N,5-dimethylbenzamide
CID 115999986
3-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-5-methylbenzamide
CID 115999776
3-(3-hydroxyprop-1-ynyl)-5-methyl-N-(1-methylcyclopropyl)benzamide
CID 113485875
[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]urea
CID 107578950
N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-1H-pyrazole-4-carboxamide
CID 107578257

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxybut-1-ynyl)-5-methyl-N-propan-2-ylbenzamide?
The IUPAC name of 3-(4-hydroxybut-1-ynyl)-5-methyl-N-propan-2-ylbenzamide (CID 115999769) is 3-(4-hydroxybut-1-ynyl)-5-methyl-N-propan-2-ylbenzamide.
What is the SMILES notation for 3-(4-hydroxybut-1-ynyl)-5-methyl-N-propan-2-ylbenzamide?
The canonical SMILES for 3-(4-hydroxybut-1-ynyl)-5-methyl-N-propan-2-ylbenzamide is Cc1cc(C#CCCO)cc(C(=O)NC(C)C)c1.
What is the InChIKey of 3-(4-hydroxybut-1-ynyl)-5-methyl-N-propan-2-ylbenzamide?
The InChIKey is VVZGMLDKNFVFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2/c1-11(2)16-15(18)14-9-12(3)8-13(10-14)6-4-5-7-17/h8-11,17H,5,7H2,1-3H3,(H,16,18).
What are the key properties of 3-(4-hydroxybut-1-ynyl)-5-methyl-N-propan-2-ylbenzamide?
3-(4-hydroxybut-1-ynyl)-5-methyl-N-propan-2-ylbenzamide has a molecular weight of 245.32 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxybut-1-ynyl)-5-methyl-N-propan-2-ylbenzamide is sourced from PubChem (CID 115999769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).