(2-methoxyphenyl)-(2-propan-2-ylaziridin-1-yl)methanone

C13H17NO2 — CID 139985368

IUPAC(2-methoxyphenyl)-(2-propan-2-ylaziridin-1-yl)methanone
SMILESCOc1ccccc1C(=O)N1CC1C(C)C
InChIInChI=1S/C13H17NO2/c1-9(2)11-8-14(11)13(15)10-6-4-5-7-12(10)16-3/h4-7,9,11H,8H2,1-3H3
InChIKeyLLHCXEHDWZNJKQ-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.18
Rot. Bonds3

About (2-methoxyphenyl)-(2-propan-2-ylaziridin-1-yl)methanone

(2-methoxyphenyl)-(2-propan-2-ylaziridin-1-yl)methanone (PubChem CID 139985368) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is (2-methoxyphenyl)-(2-propan-2-ylaziridin-1-yl)methanone.

Molecular Properties

Compound Name(2-methoxyphenyl)-(2-propan-2-ylaziridin-1-yl)methanone
PubChem CID139985368
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name(2-methoxyphenyl)-(2-propan-2-ylaziridin-1-yl)methanone
SMILESCOc1ccccc1C(=O)N1CC1C(C)C
InChIInChI=1S/C13H17NO2/c1-9(2)11-8-14(11)13(15)10-6-4-5-7-12(10)16-3/h4-7,9,11H,8H2,1-3H3
InChIKeyLLHCXEHDWZNJKQ-UHFFFAOYSA-N
XLogP2.18
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-methoxyphenyl)-(2-propan-2-ylpiperazin-1-yl)methanone
CID 82246394
(2-methoxyphenyl)-(3,4,5-trimethylpiperazin-1-yl)methanone
CID 110662304
(2,5-dimethylmorpholin-4-yl)-(2-methoxyphenyl)methanone
CID 110727631
(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-(2-methoxyphenyl)methanone
CID 122273154
[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-(2-methoxyphenyl)methanone
CID 28706937
(2-methoxyphenyl)-(2-methyl-5-phenyl-1,3-oxazolidin-3-yl)methanone
CID 110740534
(2-methoxyphenyl)-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 751628
[(3R)-3-hydroxypyrrolidin-1-yl]-(2-methoxyphenyl)methanone
CID 10560934
(2S)-1-(2-methoxybenzoyl)-N,4-dimethylpiperazine-2-carboxamide
CID 124948483
(2-methoxyphenyl)-(4-methylpiperidin-1-yl)methanone
CID 5149560
(2-methoxyphenyl)-[2-(sulfanylmethyl)pyrrolidin-1-yl]methanone
CID 20623537
(2-methoxyphenyl)-[(2R)-2-(sulfanylmethyl)pyrrolidin-1-yl]methanone
CID 59949488

Frequently Asked Questions

What is the IUPAC name of (2-methoxyphenyl)-(2-propan-2-ylaziridin-1-yl)methanone?
The IUPAC name of (2-methoxyphenyl)-(2-propan-2-ylaziridin-1-yl)methanone (CID 139985368) is (2-methoxyphenyl)-(2-propan-2-ylaziridin-1-yl)methanone.
What is the SMILES notation for (2-methoxyphenyl)-(2-propan-2-ylaziridin-1-yl)methanone?
The canonical SMILES for (2-methoxyphenyl)-(2-propan-2-ylaziridin-1-yl)methanone is COc1ccccc1C(=O)N1CC1C(C)C.
What is the InChIKey of (2-methoxyphenyl)-(2-propan-2-ylaziridin-1-yl)methanone?
The InChIKey is LLHCXEHDWZNJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-9(2)11-8-14(11)13(15)10-6-4-5-7-12(10)16-3/h4-7,9,11H,8H2,1-3H3.
What are the key properties of (2-methoxyphenyl)-(2-propan-2-ylaziridin-1-yl)methanone?
(2-methoxyphenyl)-(2-propan-2-ylaziridin-1-yl)methanone has a molecular weight of 219.28 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxyphenyl)-(2-propan-2-ylaziridin-1-yl)methanone is sourced from PubChem (CID 139985368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).