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

C16H22N2O2 — CID 103021982

IUPACN-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-3-methoxy-3-methylbutanamide
SMILESCOC(C)(C)CC(=O)Nc1ccc(C)c(C#CCN)c1
InChIInChI=1S/C16H22N2O2/c1-12-7-8-14(10-13(12)6-5-9-17)18-15(19)11-16(2,3)20-4/h7-8,10H,9,11,17H2,1-4H3,(H,18,19)
InChIKeyPTVLXJZFORVPLL-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.06
Rot. Bonds4

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

N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-3-methoxy-3-methylbutanamide (PubChem CID 103021982) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-3-methoxy-3-methylbutanamide.

Molecular Properties

Compound NameN-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-3-methoxy-3-methylbutanamide
PubChem CID103021982
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC NameN-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-3-methoxy-3-methylbutanamide
SMILESCOC(C)(C)CC(=O)Nc1ccc(C)c(C#CCN)c1
InChIInChI=1S/C16H22N2O2/c1-12-7-8-14(10-13(12)6-5-9-17)18-15(19)11-16(2,3)20-4/h7-8,10H,9,11,17H2,1-4H3,(H,18,19)
InChIKeyPTVLXJZFORVPLL-UHFFFAOYSA-N
XLogP2.06
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.06
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-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-2-methoxy-2-methylpropanamide
CID 103021981
N-[4-(3-aminoprop-1-ynyl)phenyl]-3-methoxy-3-methylbutanamide
CID 103021938
N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-methoxy-3-methylbutanamide
CID 103021993
N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-3-methoxy-3-methylbutanamide
CID 103021948
N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-2-cyclohexylacetamide
CID 63333889
N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-4-methylbenzamide
CID 63334244
N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]benzamide
CID 63334197
1-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-3-cyclopropylurea
CID 55203285
2-tert-butylsulfanyl-N-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]acetamide
CID 63334317
N-(4-aminophenyl)-3-methoxy-3-methylbutanamide
CID 103017558
ethyl N-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]carbamate
CID 55201745
N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]pyridine-2-carboxamide
CID 63334015

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-3-methoxy-3-methylbutanamide?
The IUPAC name of N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-3-methoxy-3-methylbutanamide (CID 103021982) is N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-3-methoxy-3-methylbutanamide.
What is the SMILES notation for N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-3-methoxy-3-methylbutanamide?
The canonical SMILES for N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-3-methoxy-3-methylbutanamide is COC(C)(C)CC(=O)Nc1ccc(C)c(C#CCN)c1.
What is the InChIKey of N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-3-methoxy-3-methylbutanamide?
The InChIKey is PTVLXJZFORVPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-12-7-8-14(10-13(12)6-5-9-17)18-15(19)11-16(2,3)20-4/h7-8,10H,9,11,17H2,1-4H3,(H,18,19).
What are the key properties of N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-3-methoxy-3-methylbutanamide?
N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-3-methoxy-3-methylbutanamide has a molecular weight of 274.36 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-3-methoxy-3-methylbutanamide is sourced from PubChem (CID 103021982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).