3-chloro-4-(4-hydroxybut-1-ynyl)-N-(2-methylpropyl)benzamide

C15H18ClNO2 — CID 81291077

IUPAC3-chloro-4-(4-hydroxybut-1-ynyl)-N-(2-methylpropyl)benzamide
SMILESCC(C)CNC(=O)c1ccc(C#CCCO)c(Cl)c1
InChIInChI=1S/C15H18ClNO2/c1-11(2)10-17-15(19)13-7-6-12(14(16)9-13)5-3-4-8-18/h6-7,9,11,18H,4,8,10H2,1-2H3,(H,17,19)
InChIKeyRQMMERQOZDMCPE-UHFFFAOYSA-N
MW279.77 g/mol
LogP2.46
Rot. Bonds4

About 3-chloro-4-(4-hydroxybut-1-ynyl)-N-(2-methylpropyl)benzamide

3-chloro-4-(4-hydroxybut-1-ynyl)-N-(2-methylpropyl)benzamide (PubChem CID 81291077) has the molecular formula C15H18ClNO2 and a molecular weight of 279.77 g/mol. Its IUPAC name is 3-chloro-4-(4-hydroxybut-1-ynyl)-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound Name3-chloro-4-(4-hydroxybut-1-ynyl)-N-(2-methylpropyl)benzamide
PubChem CID81291077
Molecular FormulaC15H18ClNO2
Molecular Weight279.77 g/mol
Exact Mass279.10
IUPAC Name3-chloro-4-(4-hydroxybut-1-ynyl)-N-(2-methylpropyl)benzamide
SMILESCC(C)CNC(=O)c1ccc(C#CCCO)c(Cl)c1
InChIInChI=1S/C15H18ClNO2/c1-11(2)10-17-15(19)13-7-6-12(14(16)9-13)5-3-4-8-18/h6-7,9,11,18H,4,8,10H2,1-2H3,(H,17,19)
InChIKeyRQMMERQOZDMCPE-UHFFFAOYSA-N
XLogP2.46
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 52.46
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

3-chloro-N-(2,2-difluoroethyl)-4-(4-hydroxybut-1-ynyl)benzamide
CID 115408367
N-(2-acetamidoethyl)-3-chloro-4-(4-hydroxybut-1-ynyl)benzamide
CID 81291003
N-(4-amino-4-oxobutyl)-3-chloro-4-(4-hydroxybut-1-ynyl)benzamide
CID 81290384
4-(3-aminoprop-1-ynyl)-3-chloro-N-(2,3,3-trimethylbutyl)benzamide
CID 83145803
3-chloro-4-(4-hydroxybut-1-ynyl)-N-(2-methylbutan-2-yl)benzamide
CID 81291243
5-fluoro-2-(4-hydroxybut-1-ynyl)-N-(2-methylpropyl)benzamide
CID 54921719
3-chloro-4-(3-hydroxyprop-1-ynyl)-N-(5-methylhexyl)benzamide
CID 115326942
3-chloro-4-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-5-ylmethyl)benzamide
CID 81292108
4-(3-aminoprop-1-ynyl)-3-chloro-N-(5-methylhexan-2-yl)benzamide
CID 81294052
3-(4-hydroxybut-1-ynyl)-N-(2-methylpropyl)thiophene-2-carboxamide
CID 63797586
3-chloro-4-(4-hydroxybut-1-ynyl)-N-(2-hydroxyethyl)-N-propylbenzamide
CID 81290098
3-chloro-N-ethyl-4-(4-hydroxybut-1-ynyl)-N-propylbenzamide
CID 81290567

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(4-hydroxybut-1-ynyl)-N-(2-methylpropyl)benzamide?
The IUPAC name of 3-chloro-4-(4-hydroxybut-1-ynyl)-N-(2-methylpropyl)benzamide (CID 81291077) is 3-chloro-4-(4-hydroxybut-1-ynyl)-N-(2-methylpropyl)benzamide.
What is the SMILES notation for 3-chloro-4-(4-hydroxybut-1-ynyl)-N-(2-methylpropyl)benzamide?
The canonical SMILES for 3-chloro-4-(4-hydroxybut-1-ynyl)-N-(2-methylpropyl)benzamide is CC(C)CNC(=O)c1ccc(C#CCCO)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(4-hydroxybut-1-ynyl)-N-(2-methylpropyl)benzamide?
The InChIKey is RQMMERQOZDMCPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO2/c1-11(2)10-17-15(19)13-7-6-12(14(16)9-13)5-3-4-8-18/h6-7,9,11,18H,4,8,10H2,1-2H3,(H,17,19).
What are the key properties of 3-chloro-4-(4-hydroxybut-1-ynyl)-N-(2-methylpropyl)benzamide?
3-chloro-4-(4-hydroxybut-1-ynyl)-N-(2-methylpropyl)benzamide has a molecular weight of 279.77 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(4-hydroxybut-1-ynyl)-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 81291077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).