N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-methoxy-3-methylbutanamide

C15H19ClN2O2 — CID 103021993

IUPACN-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-methoxy-3-methylbutanamide
SMILESCOC(C)(C)CC(=O)Nc1ccc(Cl)cc1C#CCN
InChIInChI=1S/C15H19ClN2O2/c1-15(2,20-3)10-14(19)18-13-7-6-12(16)9-11(13)5-4-8-17/h6-7,9H,8,10,17H2,1-3H3,(H,18,19)
InChIKeyPCKHIYUUSVDKRT-UHFFFAOYSA-N
MW294.78 g/mol
LogP2.40
Rot. Bonds4

About N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-methoxy-3-methylbutanamide

N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-methoxy-3-methylbutanamide (PubChem CID 103021993) has the molecular formula C15H19ClN2O2 and a molecular weight of 294.78 g/mol. Its IUPAC name is N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-methoxy-3-methylbutanamide.

Molecular Properties

Compound NameN-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-methoxy-3-methylbutanamide
PubChem CID103021993
Molecular FormulaC15H19ClN2O2
Molecular Weight294.78 g/mol
Exact Mass294.11
IUPAC NameN-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-methoxy-3-methylbutanamide
SMILESCOC(C)(C)CC(=O)Nc1ccc(Cl)cc1C#CCN
InChIInChI=1S/C15H19ClN2O2/c1-15(2,20-3)10-14(19)18-13-7-6-12(16)9-11(13)5-4-8-17/h6-7,9H,8,10,17H2,1-3H3,(H,18,19)
InChIKeyPCKHIYUUSVDKRT-UHFFFAOYSA-N
XLogP2.40
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.78
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-3-methoxy-3-methylbutanamide
CID 103021948
N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-2,2-dimethylbutanamide
CID 81271509
N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-3-methoxy-3-methylbutanamide
CID 103021982
N-(5-chloro-2-methoxyphenyl)-3-methoxy-3-methylbutanamide
CID 129040736
N-(2-bromo-5-chlorophenyl)-3-methoxy-3-methylbutanamide
CID 103020720
4-chloro-2-[(3-methoxy-3-methylbutanoyl)amino]benzoic acid
CID 103018039
N-[4-(3-aminoprop-1-ynyl)phenyl]-3-methoxy-3-methylbutanamide
CID 103021938
N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-4-methoxybutanamide
CID 81263304
N-[2-(3-aminoprop-1-ynyl)-5-chlorophenyl]-2-methylsulfanylacetamide
CID 81270273
N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-2-propoxyacetamide
CID 107940393
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

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-methoxy-3-methylbutanamide?
The IUPAC name of N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-methoxy-3-methylbutanamide (CID 103021993) is N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-methoxy-3-methylbutanamide.
What is the SMILES notation for N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-methoxy-3-methylbutanamide?
The canonical SMILES for N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-methoxy-3-methylbutanamide is COC(C)(C)CC(=O)Nc1ccc(Cl)cc1C#CCN.
What is the InChIKey of N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-methoxy-3-methylbutanamide?
The InChIKey is PCKHIYUUSVDKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O2/c1-15(2,20-3)10-14(19)18-13-7-6-12(16)9-11(13)5-4-8-17/h6-7,9H,8,10,17H2,1-3H3,(H,18,19).
What are the key properties of N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-methoxy-3-methylbutanamide?
N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-methoxy-3-methylbutanamide has a molecular weight of 294.78 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-methoxy-3-methylbutanamide is sourced from PubChem (CID 103021993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).