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

C15H19ClN2O — CID 81271509

IUPACN-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-2,2-dimethylbutanamide
SMILESCCC(C)(C)C(=O)Nc1ccc(Cl)cc1C#CCN
InChIInChI=1S/C15H19ClN2O/c1-4-15(2,3)14(19)18-13-8-7-12(16)10-11(13)6-5-9-17/h7-8,10H,4,9,17H2,1-3H3,(H,18,19)
InChIKeyIKGKBJXWUCHSMO-UHFFFAOYSA-N
MW278.78 g/mol
LogP3.02
Rot. Bonds3

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

N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-2,2-dimethylbutanamide (PubChem CID 81271509) has the molecular formula C15H19ClN2O and a molecular weight of 278.78 g/mol. Its IUPAC name is N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-2,2-dimethylbutanamide.

Molecular Properties

Compound NameN-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-2,2-dimethylbutanamide
PubChem CID81271509
Molecular FormulaC15H19ClN2O
Molecular Weight278.78 g/mol
Exact Mass278.12
IUPAC NameN-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-2,2-dimethylbutanamide
SMILESCCC(C)(C)C(=O)Nc1ccc(Cl)cc1C#CCN
InChIInChI=1S/C15H19ClN2O/c1-4-15(2,3)14(19)18-13-8-7-12(16)10-11(13)6-5-9-17/h7-8,10H,4,9,17H2,1-3H3,(H,18,19)
InChIKeyIKGKBJXWUCHSMO-UHFFFAOYSA-N
XLogP3.02
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.78
LogP ≤ 53.02
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-methylphenyl]-2,2-dimethylbutanamide
CID 62677312
N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-methoxy-3-methylbutanamide
CID 103021993
N-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-2,2-dimethylpropanamide
CID 60814903
N-(2,5-dichlorophenyl)-2,2-dimethylbutanamide
CID 4629651
N-(5-chloro-2-cyanophenyl)-2,2-dimethylbutanamide
CID 64919411
N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-chlorothiophene-2-carboxamide
CID 81270986
1-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-cyclohexylurea
CID 81280608
N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-6-oxo-1H-pyrazine-3-carboxamide
CID 81269287
4-amino-N-(5-chloro-2-cyanophenyl)-2,2-dimethylbutanamide
CID 114285571
N-(2-carbamothioyl-5-chlorophenyl)-2,2-dimethylbutanamide
CID 64915596
N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 81268848
N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-2-methylsulfonylethanesulfonamide
CID 81280121

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-2,2-dimethylbutanamide?
The IUPAC name of N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-2,2-dimethylbutanamide (CID 81271509) is N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-2,2-dimethylbutanamide.
What is the SMILES notation for N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-2,2-dimethylbutanamide?
The canonical SMILES for N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-2,2-dimethylbutanamide is CCC(C)(C)C(=O)Nc1ccc(Cl)cc1C#CCN.
What is the InChIKey of N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-2,2-dimethylbutanamide?
The InChIKey is IKGKBJXWUCHSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O/c1-4-15(2,3)14(19)18-13-8-7-12(16)10-11(13)6-5-9-17/h7-8,10H,4,9,17H2,1-3H3,(H,18,19).
What are the key properties of N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-2,2-dimethylbutanamide?
N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-2,2-dimethylbutanamide has a molecular weight of 278.78 g/mol, XLogP of 3.02, 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-chlorophenyl]-2,2-dimethylbutanamide is sourced from PubChem (CID 81271509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).