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

C15H18ClNO2 — CID 81270405

IUPACN-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1cc(Cl)ccc1C#CCCO
InChIInChI=1S/C15H18ClNO2/c1-15(2,3)14(19)17-13-10-12(16)8-7-11(13)6-4-5-9-18/h7-8,10,18H,5,9H2,1-3H3,(H,17,19)
InChIKeyFKSSJZKCBRZGDP-UHFFFAOYSA-N
MW279.77 g/mol
LogP3.06
Rot. Bonds2

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

N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-2,2-dimethylpropanamide (PubChem CID 81270405) has the molecular formula C15H18ClNO2 and a molecular weight of 279.77 g/mol. Its IUPAC name is N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-2,2-dimethylpropanamide
PubChem CID81270405
Molecular FormulaC15H18ClNO2
Molecular Weight279.77 g/mol
Exact Mass279.10
IUPAC NameN-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1cc(Cl)ccc1C#CCCO
InChIInChI=1S/C15H18ClNO2/c1-15(2,3)14(19)17-13-10-12(16)8-7-11(13)6-4-5-9-18/h7-8,10,18H,5,9H2,1-3H3,(H,17,19)
InChIKeyFKSSJZKCBRZGDP-UHFFFAOYSA-N
XLogP3.06
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 53.06
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-methoxy-2-methylpropanamide
CID 103021919
N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]propanamide
CID 81271553
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-ethoxyacetamide
CID 81270719
N-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]-2,2-dimethylpropanamide
CID 55025099
N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-1-methylcyclopentane-1-carboxamide
CID 81269570
N-[3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-2,2-dimethylpropanamide
CID 65435657
N-[5-chloro-2-[2-(4-methylphenyl)ethynyl]phenyl]-2,2-dimethylpropanamide
CID 134851396
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
4-chloro-1-(4-hydroxybut-1-ynyl)-2-(sulfamoylamino)benzene
CID 114959515

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-2,2-dimethylpropanamide (CID 81270405) is N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)Nc1cc(Cl)ccc1C#CCCO.
What is the InChIKey of N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-2,2-dimethylpropanamide?
The InChIKey is FKSSJZKCBRZGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO2/c1-15(2,3)14(19)17-13-10-12(16)8-7-11(13)6-4-5-9-18/h7-8,10,18H,5,9H2,1-3H3,(H,17,19).
What are the key properties of N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-2,2-dimethylpropanamide?
N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-2,2-dimethylpropanamide has a molecular weight of 279.77 g/mol, XLogP of 3.06, 2 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]-2,2-dimethylpropanamide is sourced from PubChem (CID 81270405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).