N-[2-(3-aminoprop-1-ynyl)-4-methylphenyl]-2,2-dimethylbutanamide

C16H22N2O — CID 62677312

IUPACN-[2-(3-aminoprop-1-ynyl)-4-methylphenyl]-2,2-dimethylbutanamide
SMILESCCC(C)(C)C(=O)Nc1ccc(C)cc1C#CCN
InChIInChI=1S/C16H22N2O/c1-5-16(3,4)15(19)18-14-9-8-12(2)11-13(14)7-6-10-17/h8-9,11H,5,10,17H2,1-4H3,(H,18,19)
InChIKeyGILIIASKWLRAKE-UHFFFAOYSA-N
MW258.37 g/mol
LogP2.68
Rot. Bonds3

About N-[2-(3-aminoprop-1-ynyl)-4-methylphenyl]-2,2-dimethylbutanamide

N-[2-(3-aminoprop-1-ynyl)-4-methylphenyl]-2,2-dimethylbutanamide (PubChem CID 62677312) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is N-[2-(3-aminoprop-1-ynyl)-4-methylphenyl]-2,2-dimethylbutanamide.

Molecular Properties

Compound NameN-[2-(3-aminoprop-1-ynyl)-4-methylphenyl]-2,2-dimethylbutanamide
PubChem CID62677312
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC NameN-[2-(3-aminoprop-1-ynyl)-4-methylphenyl]-2,2-dimethylbutanamide
SMILESCCC(C)(C)C(=O)Nc1ccc(C)cc1C#CCN
InChIInChI=1S/C16H22N2O/c1-5-16(3,4)15(19)18-14-9-8-12(2)11-13(14)7-6-10-17/h8-9,11H,5,10,17H2,1-4H3,(H,18,19)
InChIKeyGILIIASKWLRAKE-UHFFFAOYSA-N
XLogP2.68
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 52.68
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-(3-aminoprop-1-ynyl)-4-chlorophenyl]-2,2-dimethylbutanamide
CID 81271509
N-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-2,2-dimethylpropanamide
CID 60814903
N-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]-2,2-dimethylpropanamide
CID 55025099
N-[2-(3-aminoprop-1-ynyl)-4-methylphenyl]-3-cyclopentylpropanamide
CID 60813037
N-[2-(3-aminoprop-1-ynyl)-4-methylphenyl]-3-chlorobenzamide
CID 60812705
N-[2-(3-aminoprop-1-ynyl)-4-methylphenyl]pyridazine-4-carboxamide
CID 104671857
N-(2-bromo-5-methylphenyl)-2,2-dimethylbutanamide
CID 82706728
ethyl N-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]carbamate
CID 60813703
N-[2-(3-aminoprop-1-ynyl)-4-methylphenyl]-2-pyridin-2-ylacetamide
CID 60803080
N-[2-(3-aminoprop-1-ynyl)-4-methylphenyl]-3-methylimidazole-4-carboxamide
CID 103511818
N-(4-bromo-2-methylphenyl)-2,2-dimethylbutanamide
CID 4634905
N-[2-(3-aminoprop-1-ynyl)-4-methylphenyl]-2-oxo-1,3-thiazolidine-4-carboxamide
CID 60805013

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-aminoprop-1-ynyl)-4-methylphenyl]-2,2-dimethylbutanamide?
The IUPAC name of N-[2-(3-aminoprop-1-ynyl)-4-methylphenyl]-2,2-dimethylbutanamide (CID 62677312) is N-[2-(3-aminoprop-1-ynyl)-4-methylphenyl]-2,2-dimethylbutanamide.
What is the SMILES notation for N-[2-(3-aminoprop-1-ynyl)-4-methylphenyl]-2,2-dimethylbutanamide?
The canonical SMILES for N-[2-(3-aminoprop-1-ynyl)-4-methylphenyl]-2,2-dimethylbutanamide is CCC(C)(C)C(=O)Nc1ccc(C)cc1C#CCN.
What is the InChIKey of N-[2-(3-aminoprop-1-ynyl)-4-methylphenyl]-2,2-dimethylbutanamide?
The InChIKey is GILIIASKWLRAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-5-16(3,4)15(19)18-14-9-8-12(2)11-13(14)7-6-10-17/h8-9,11H,5,10,17H2,1-4H3,(H,18,19).
What are the key properties of N-[2-(3-aminoprop-1-ynyl)-4-methylphenyl]-2,2-dimethylbutanamide?
N-[2-(3-aminoprop-1-ynyl)-4-methylphenyl]-2,2-dimethylbutanamide has a molecular weight of 258.37 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-aminoprop-1-ynyl)-4-methylphenyl]-2,2-dimethylbutanamide is sourced from PubChem (CID 62677312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).