(2S)-2-(4,5-dimethoxy-2-methylphenyl)aziridine

C11H15NO2 — CID 55263982

IUPAC(2S)-2-(4,5-dimethoxy-2-methylphenyl)aziridine
SMILESCOc1cc(C)c([C@H]2CN2)cc1OC
InChIInChI=1S/C11H15NO2/c1-7-4-10(13-2)11(14-3)5-8(7)9-6-12-9/h4-5,9,12H,6H2,1-3H3/t9-/m1/s1
InChIKeyPCNRVCSCCCXPGP-SECBINFHSA-N
MW193.25 g/mol
LogP1.66
Rot. Bonds3

About (2S)-2-(4,5-dimethoxy-2-methylphenyl)aziridine

(2S)-2-(4,5-dimethoxy-2-methylphenyl)aziridine (PubChem CID 55263982) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is (2S)-2-(4,5-dimethoxy-2-methylphenyl)aziridine.

Molecular Properties

Compound Name(2S)-2-(4,5-dimethoxy-2-methylphenyl)aziridine
PubChem CID55263982
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Name(2S)-2-(4,5-dimethoxy-2-methylphenyl)aziridine
SMILESCOc1cc(C)c([C@H]2CN2)cc1OC
InChIInChI=1S/C11H15NO2/c1-7-4-10(13-2)11(14-3)5-8(7)9-6-12-9/h4-5,9,12H,6H2,1-3H3/t9-/m1/s1
InChIKeyPCNRVCSCCCXPGP-SECBINFHSA-N
XLogP1.66
TPSA40.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(5-tert-butyl-4-methoxy-2-methylphenyl)piperazine
CID 82302997
2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)piperazine
CID 82296694
2-[(2S)-aziridin-2-yl]-6-methoxy-4-methylphenol
CID 55262437
2-(3-chloro-6-methoxy-2,4-dimethylphenyl)aziridine
CID 82470889
2-(5-bromo-2-methoxyphenyl)aziridine
CID 82473824
2-(2-methoxy-4,5-dimethylphenyl)-3-methylazetidine
CID 116822126
3-(4,5-dimethoxy-2-methylphenyl)-2,2-dimethylcyclobutan-1-amine
CID 81415296
5-(2,4,5-trimethoxyphenyl)pyrrolidine-3-carboxylic acid
CID 117451340
(2S,5S)-5-(2,5-dimethoxy-4-methylphenyl)-2-methylpiperidine;(2R,5S)-5-(2,5-dimethoxy-4-methylphenyl)-2-methylpiperidine;5-(2,5-dimethoxy-4-methylphenyl)-2-methylpiperidine;dihydrochloride
CID 161209147
(2S)-2-(4-ethoxy-3-methoxyphenyl)aziridine
CID 55263976
5-(2-bromo-5-methoxy-4-methylphenyl)pyrrolidine-3-carboxylic acid
CID 117499266
4,5-dimethoxy-2-[(2R)-piperazin-2-yl]benzoic acid
CID 165348809

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4,5-dimethoxy-2-methylphenyl)aziridine?
The IUPAC name of (2S)-2-(4,5-dimethoxy-2-methylphenyl)aziridine (CID 55263982) is (2S)-2-(4,5-dimethoxy-2-methylphenyl)aziridine.
What is the SMILES notation for (2S)-2-(4,5-dimethoxy-2-methylphenyl)aziridine?
The canonical SMILES for (2S)-2-(4,5-dimethoxy-2-methylphenyl)aziridine is COc1cc(C)c([C@H]2CN2)cc1OC.
What is the InChIKey of (2S)-2-(4,5-dimethoxy-2-methylphenyl)aziridine?
The InChIKey is PCNRVCSCCCXPGP-SECBINFHSA-N. The full InChI is InChI=1S/C11H15NO2/c1-7-4-10(13-2)11(14-3)5-8(7)9-6-12-9/h4-5,9,12H,6H2,1-3H3/t9-/m1/s1.
What are the key properties of (2S)-2-(4,5-dimethoxy-2-methylphenyl)aziridine?
(2S)-2-(4,5-dimethoxy-2-methylphenyl)aziridine has a molecular weight of 193.25 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4,5-dimethoxy-2-methylphenyl)aziridine is sourced from PubChem (CID 55263982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).