2-(aziridin-1-yl)-1-(2-methoxy-5-propan-2-ylphenyl)ethanone

C14H19NO2 — CID 94685963

IUPAC2-(aziridin-1-yl)-1-(2-methoxy-5-propan-2-ylphenyl)ethanone
SMILESCOc1ccc(C(C)C)cc1C(=O)CN1CC1
InChIInChI=1S/C14H19NO2/c1-10(2)11-4-5-14(17-3)12(8-11)13(16)9-15-6-7-15/h4-5,8,10H,6-7,9H2,1-3H3
InChIKeySJPOOUSZOLRELI-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.32
Rot. Bonds5

About 2-(aziridin-1-yl)-1-(2-methoxy-5-propan-2-ylphenyl)ethanone

2-(aziridin-1-yl)-1-(2-methoxy-5-propan-2-ylphenyl)ethanone (PubChem CID 94685963) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 2-(aziridin-1-yl)-1-(2-methoxy-5-propan-2-ylphenyl)ethanone.

Molecular Properties

Compound Name2-(aziridin-1-yl)-1-(2-methoxy-5-propan-2-ylphenyl)ethanone
PubChem CID94685963
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name2-(aziridin-1-yl)-1-(2-methoxy-5-propan-2-ylphenyl)ethanone
SMILESCOc1ccc(C(C)C)cc1C(=O)CN1CC1
InChIInChI=1S/C14H19NO2/c1-10(2)11-4-5-14(17-3)12(8-11)13(16)9-15-6-7-15/h4-5,8,10H,6-7,9H2,1-3H3
InChIKeySJPOOUSZOLRELI-UHFFFAOYSA-N
XLogP2.32
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-(2-methoxy-5-propan-2-ylphenyl)-2-piperidin-1-ylethanone
CID 82053961
2-(aziridin-1-yl)-1-(2,5-dimethoxyphenyl)ethanone
CID 94683814
1-(2-ethoxy-5-propan-2-ylphenyl)-2-piperidin-1-ylethanone
CID 82053998
2-methoxy-1-(2-methoxy-5-propan-2-ylphenyl)ethanone
CID 82053950
1-(2-ethoxy-5-propan-2-ylphenyl)-2-(4-methylpiperidin-1-yl)ethanone
CID 82054000
1-(2-methoxy-5-propan-2-ylphenyl)pentane-1,4-dione
CID 94689449
4-methoxy-3-(2-piperidin-1-ylacetyl)benzoic acid
CID 82052295
1-(2-methoxyphenyl)-2-[4-(2-methylpropyl)piperazin-1-yl]ethanone
CID 62777985
1-[4-(2-methoxy-5-propan-2-ylbenzoyl)piperazin-1-yl]-2-methylpropan-1-one
CID 110800214
1-(2-methoxy-5-propan-2-ylphenyl)butane-1,2-dione
CID 94686155
1-[2,5-di(propan-2-yl)phenyl]-2-morpholin-4-ylethanone;hydrochloride
CID 53422269
1-(5-fluoro-2-methoxyphenyl)-2-thiomorpholin-4-ylethanone
CID 62051168

Frequently Asked Questions

What is the IUPAC name of 2-(aziridin-1-yl)-1-(2-methoxy-5-propan-2-ylphenyl)ethanone?
The IUPAC name of 2-(aziridin-1-yl)-1-(2-methoxy-5-propan-2-ylphenyl)ethanone (CID 94685963) is 2-(aziridin-1-yl)-1-(2-methoxy-5-propan-2-ylphenyl)ethanone.
What is the SMILES notation for 2-(aziridin-1-yl)-1-(2-methoxy-5-propan-2-ylphenyl)ethanone?
The canonical SMILES for 2-(aziridin-1-yl)-1-(2-methoxy-5-propan-2-ylphenyl)ethanone is COc1ccc(C(C)C)cc1C(=O)CN1CC1.
What is the InChIKey of 2-(aziridin-1-yl)-1-(2-methoxy-5-propan-2-ylphenyl)ethanone?
The InChIKey is SJPOOUSZOLRELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-10(2)11-4-5-14(17-3)12(8-11)13(16)9-15-6-7-15/h4-5,8,10H,6-7,9H2,1-3H3.
What are the key properties of 2-(aziridin-1-yl)-1-(2-methoxy-5-propan-2-ylphenyl)ethanone?
2-(aziridin-1-yl)-1-(2-methoxy-5-propan-2-ylphenyl)ethanone has a molecular weight of 233.31 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aziridin-1-yl)-1-(2-methoxy-5-propan-2-ylphenyl)ethanone is sourced from PubChem (CID 94685963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).