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

C15H19NO2 — CID 54922026

IUPAC3-(4-hydroxybut-1-ynyl)-N-methyl-N-propan-2-ylbenzamide
SMILESCC(C)N(C)C(=O)c1cccc(C#CCCO)c1
InChIInChI=1S/C15H19NO2/c1-12(2)16(3)15(18)14-9-6-8-13(11-14)7-4-5-10-17/h6,8-9,11-12,17H,5,10H2,1-3H3
InChIKeyDWWCBADJRFOIQP-UHFFFAOYSA-N
MW245.32 g/mol
LogP1.90
Rot. Bonds3

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

3-(4-hydroxybut-1-ynyl)-N-methyl-N-propan-2-ylbenzamide (PubChem CID 54922026) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is 3-(4-hydroxybut-1-ynyl)-N-methyl-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name3-(4-hydroxybut-1-ynyl)-N-methyl-N-propan-2-ylbenzamide
PubChem CID54922026
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name3-(4-hydroxybut-1-ynyl)-N-methyl-N-propan-2-ylbenzamide
SMILESCC(C)N(C)C(=O)c1cccc(C#CCCO)c1
InChIInChI=1S/C15H19NO2/c1-12(2)16(3)15(18)14-9-6-8-13(11-14)7-4-5-10-17/h6,8-9,11-12,17H,5,10H2,1-3H3
InChIKeyDWWCBADJRFOIQP-UHFFFAOYSA-N
XLogP1.90
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 51.90
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

N-[2-(dimethylamino)ethyl]-3-(4-hydroxybut-1-ynyl)-N-methylbenzamide
CID 63698811
N-butan-2-yl-3-(3-hydroxyprop-1-ynyl)-N-methylbenzamide
CID 54922346
3-(4-hydroxybut-1-ynyl)-N-(5-hydroxypentyl)-N-methylbenzamide
CID 107203178
3-(4-hydroxybut-1-ynyl)-N-methyl-N-(oxan-4-yl)benzamide
CID 60815763
3-(4-hydroxybut-1-ynyl)-N-(2-methyl-3-methylsulfanylpropyl)benzamide
CID 63958188
4-[3-[[methyl(propan-2-yl)amino]methyl]phenyl]but-3-yn-1-ol
CID 54969690
3-(4-hydroxybut-1-ynyl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 64519478
N,3-dimethyl-N-propan-2-ylbenzamide
CID 91322011
3-[3-(4-hydroxybut-1-ynyl)phenyl]-1,1-dimethylurea
CID 79154315
4-[3-(4-methylpentan-2-yloxy)phenyl]but-3-yn-1-ol
CID 114284916
3-(4-hydroxybut-1-ynyl)-N-(1-hydroxypropan-2-yl)-4-methoxy-N-methylbenzamide
CID 104553597
N-hexan-3-yl-3-(4-hydroxybut-1-ynyl)benzamide
CID 62093118

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxybut-1-ynyl)-N-methyl-N-propan-2-ylbenzamide?
The IUPAC name of 3-(4-hydroxybut-1-ynyl)-N-methyl-N-propan-2-ylbenzamide (CID 54922026) is 3-(4-hydroxybut-1-ynyl)-N-methyl-N-propan-2-ylbenzamide.
What is the SMILES notation for 3-(4-hydroxybut-1-ynyl)-N-methyl-N-propan-2-ylbenzamide?
The canonical SMILES for 3-(4-hydroxybut-1-ynyl)-N-methyl-N-propan-2-ylbenzamide is CC(C)N(C)C(=O)c1cccc(C#CCCO)c1.
What is the InChIKey of 3-(4-hydroxybut-1-ynyl)-N-methyl-N-propan-2-ylbenzamide?
The InChIKey is DWWCBADJRFOIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2/c1-12(2)16(3)15(18)14-9-6-8-13(11-14)7-4-5-10-17/h6,8-9,11-12,17H,5,10H2,1-3H3.
What are the key properties of 3-(4-hydroxybut-1-ynyl)-N-methyl-N-propan-2-ylbenzamide?
3-(4-hydroxybut-1-ynyl)-N-methyl-N-propan-2-ylbenzamide has a molecular weight of 245.32 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxybut-1-ynyl)-N-methyl-N-propan-2-ylbenzamide is sourced from PubChem (CID 54922026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).