N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]propanamide

C13H14ClNO2 — CID 81271553

IUPACN-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]propanamide
SMILESCCC(=O)Nc1cc(Cl)ccc1C#CCCO
InChIInChI=1S/C13H14ClNO2/c1-2-13(17)15-12-9-11(14)7-6-10(12)5-3-4-8-16/h6-7,9,16H,2,4,8H2,1H3,(H,15,17)
InChIKeySIRDGBIIOAUBOY-UHFFFAOYSA-N
MW251.71 g/mol
LogP2.42
Rot. Bonds3

About N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]propanamide

N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]propanamide (PubChem CID 81271553) has the molecular formula C13H14ClNO2 and a molecular weight of 251.71 g/mol. Its IUPAC name is N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]propanamide.

Molecular Properties

Compound NameN-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]propanamide
PubChem CID81271553
Molecular FormulaC13H14ClNO2
Molecular Weight251.71 g/mol
Exact Mass251.07
IUPAC NameN-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]propanamide
SMILESCCC(=O)Nc1cc(Cl)ccc1C#CCCO
InChIInChI=1S/C13H14ClNO2/c1-2-13(17)15-12-9-11(14)7-6-10(12)5-3-4-8-16/h6-7,9,16H,2,4,8H2,1H3,(H,15,17)
InChIKeySIRDGBIIOAUBOY-UHFFFAOYSA-N
XLogP2.42
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.71
LogP ≤ 52.42
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-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-2-ethoxyacetamide
CID 81270719
2-tert-butylsulfanyl-N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]acetamide
CID 81267904
N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-2,2-dimethylpropanamide
CID 81270405
N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-2-methoxy-2-methylpropanamide
CID 103021919
N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-1-methylcyclopentane-1-carboxamide
CID 81269570
N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-5-methylthiophene-2-carboxamide
CID 81267902
N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-2H-triazole-4-carboxamide
CID 81270807
N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-1-methylimidazole-4-carboxamide
CID 107974028
N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-ethoxypropanamide
CID 81263961
4-chloro-1-(4-hydroxybut-1-ynyl)-2-(sulfamoylamino)benzene
CID 114959515
N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-2-methyloxolane-2-carboxamide
CID 81267896
N-[4-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-2-cyclopropylacetamide
CID 81263564

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]propanamide?
The IUPAC name of N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]propanamide (CID 81271553) is N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]propanamide.
What is the SMILES notation for N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]propanamide?
The canonical SMILES for N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]propanamide is CCC(=O)Nc1cc(Cl)ccc1C#CCCO.
What is the InChIKey of N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]propanamide?
The InChIKey is SIRDGBIIOAUBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO2/c1-2-13(17)15-12-9-11(14)7-6-10(12)5-3-4-8-16/h6-7,9,16H,2,4,8H2,1H3,(H,15,17).
What are the key properties of N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]propanamide?
N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]propanamide has a molecular weight of 251.71 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]propanamide is sourced from PubChem (CID 81271553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).