N-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2,2-dimethylbutanamide

C16H21NO2 — CID 55102917

IUPACN-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2,2-dimethylbutanamide
SMILESCCC(C)(C)C(=O)NCc1ccc(C#CCO)cc1
InChIInChI=1S/C16H21NO2/c1-4-16(2,3)15(19)17-12-14-9-7-13(8-10-14)6-5-11-18/h7-10,18H,4,11-12H2,1-3H3,(H,17,19)
InChIKeyJTJLFILFSVWJGN-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.08
Rot. Bonds4

About N-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2,2-dimethylbutanamide

N-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2,2-dimethylbutanamide (PubChem CID 55102917) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is N-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2,2-dimethylbutanamide.

Molecular Properties

Compound NameN-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2,2-dimethylbutanamide
PubChem CID55102917
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC NameN-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2,2-dimethylbutanamide
SMILESCCC(C)(C)C(=O)NCc1ccc(C#CCO)cc1
InChIInChI=1S/C16H21NO2/c1-4-16(2,3)15(19)17-12-14-9-7-13(8-10-14)6-5-11-18/h7-10,18H,4,11-12H2,1-3H3,(H,17,19)
InChIKeyJTJLFILFSVWJGN-UHFFFAOYSA-N
XLogP2.08
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.08
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-[[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2,2-dimethylbutanamide
CID 62678820
N-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3-methoxypropanamide
CID 62590800
N-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrimidine-5-carboxamide
CID 102922411
2-[[4-(3-hydroxyprop-1-ynyl)phenyl]methylamino]-N,N-dimethylacetamide
CID 131900582
1-ethyl-3-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]urea
CID 54966584
N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-2,2-dimethylbutanamide
CID 107577873
N-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]thiadiazole-5-carboxamide
CID 65215156
3-chloro-N-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]thiophene-2-carboxamide
CID 80641037
2,2-dimethyl-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]butanamide
CID 71842567
N-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-2,2-dimethylbutanamide
CID 62677687
4-(3-hydroxyprop-1-ynyl)benzoic acid
CID 5201737
3-chloro-N-[(4-chlorophenyl)methyl]-2,2-dimethylpropanamide
CID 19429474

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2,2-dimethylbutanamide?
The IUPAC name of N-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2,2-dimethylbutanamide (CID 55102917) is N-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2,2-dimethylbutanamide.
What is the SMILES notation for N-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2,2-dimethylbutanamide?
The canonical SMILES for N-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2,2-dimethylbutanamide is CCC(C)(C)C(=O)NCc1ccc(C#CCO)cc1.
What is the InChIKey of N-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2,2-dimethylbutanamide?
The InChIKey is JTJLFILFSVWJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-4-16(2,3)15(19)17-12-14-9-7-13(8-10-14)6-5-11-18/h7-10,18H,4,11-12H2,1-3H3,(H,17,19).
What are the key properties of N-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2,2-dimethylbutanamide?
N-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2,2-dimethylbutanamide has a molecular weight of 259.35 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2,2-dimethylbutanamide is sourced from PubChem (CID 55102917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).