N-[4-(4-hydroxybut-1-ynyl)phenyl]-3,3-dimethylbutanamide

C16H21NO2 — CID 60803690

IUPACN-[4-(4-hydroxybut-1-ynyl)phenyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)Nc1ccc(C#CCCO)cc1
InChIInChI=1S/C16H21NO2/c1-16(2,3)12-15(19)17-14-9-7-13(8-10-14)6-4-5-11-18/h7-10,18H,5,11-12H2,1-3H3,(H,17,19)
InChIKeyDTQLCPVAHOQWNB-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.80
Rot. Bonds3

About N-[4-(4-hydroxybut-1-ynyl)phenyl]-3,3-dimethylbutanamide

N-[4-(4-hydroxybut-1-ynyl)phenyl]-3,3-dimethylbutanamide (PubChem CID 60803690) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is N-[4-(4-hydroxybut-1-ynyl)phenyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[4-(4-hydroxybut-1-ynyl)phenyl]-3,3-dimethylbutanamide
PubChem CID60803690
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC NameN-[4-(4-hydroxybut-1-ynyl)phenyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)Nc1ccc(C#CCCO)cc1
InChIInChI=1S/C16H21NO2/c1-16(2,3)12-15(19)17-14-9-7-13(8-10-14)6-4-5-11-18/h7-10,18H,5,11-12H2,1-3H3,(H,17,19)
InChIKeyDTQLCPVAHOQWNB-UHFFFAOYSA-N
XLogP2.80
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.80
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-[4-(4-hydroxybut-1-ynyl)phenyl]acetamide
CID 60804040
N-[4-(4-hydroxybut-1-ynyl)phenyl]-2-methylsulfanylacetamide
CID 60804215
N-[2-ethyl-4-(4-hydroxybut-1-ynyl)phenyl]-3,3-dimethylbutanamide
CID 81287916
N-[4-(4-hydroxybut-1-ynyl)phenyl]-2-methylpropanamide
CID 54922436
N-[4-(4-hydroxybut-1-ynyl)phenyl]-2-(2,2,2-trifluoroethoxy)acetamide
CID 103209883
N-[4-(3-aminoprop-1-ynyl)phenyl]-3-methoxy-3-methylbutanamide
CID 103021938
2-cyclopentyl-N-[4-(4-hydroxybut-1-ynyl)phenyl]acetamide
CID 60805116
N-[2-(4-hydroxybut-1-ynyl)phenyl]-3,3-dimethylbutanamide
CID 54922386
2-cyclohexyl-N-[4-(4-hydroxybut-1-ynyl)phenyl]acetamide
CID 60803356
4-hydroxy-N-[4-(4-hydroxybut-1-ynyl)phenyl]benzamide
CID 60803521
[4-(5-hydroxypent-1-ynyl)phenyl]carbamic acid
CID 22678091
2-chloro-N-[4-(4-chlorobut-1-ynyl)phenyl]acetamide
CID 170468384

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-hydroxybut-1-ynyl)phenyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[4-(4-hydroxybut-1-ynyl)phenyl]-3,3-dimethylbutanamide (CID 60803690) is N-[4-(4-hydroxybut-1-ynyl)phenyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[4-(4-hydroxybut-1-ynyl)phenyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[4-(4-hydroxybut-1-ynyl)phenyl]-3,3-dimethylbutanamide is CC(C)(C)CC(=O)Nc1ccc(C#CCCO)cc1.
What is the InChIKey of N-[4-(4-hydroxybut-1-ynyl)phenyl]-3,3-dimethylbutanamide?
The InChIKey is DTQLCPVAHOQWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-16(2,3)12-15(19)17-14-9-7-13(8-10-14)6-4-5-11-18/h7-10,18H,5,11-12H2,1-3H3,(H,17,19).
What are the key properties of N-[4-(4-hydroxybut-1-ynyl)phenyl]-3,3-dimethylbutanamide?
N-[4-(4-hydroxybut-1-ynyl)phenyl]-3,3-dimethylbutanamide has a molecular weight of 259.35 g/mol, XLogP of 2.80, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-hydroxybut-1-ynyl)phenyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 60803690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).