(2S,3S)-2,3-diethyl-1-(4-methoxyphenyl)aziridine

C13H19NO — CID 156901039

IUPAC(2S,3S)-2,3-diethyl-1-(4-methoxyphenyl)aziridine
SMILESCC[C@H]1[C@H](CC)N1c1ccc(OC)cc1
InChIInChI=1S/C13H19NO/c1-4-12-13(5-2)14(12)10-6-8-11(15-3)9-7-10/h6-9,12-13H,4-5H2,1-3H3/t12-,13-/m0/s1
InChIKeyAZVQQHPZETWFQS-STQMWFEESA-N
MW205.30 g/mol
LogP3.07
Rot. Bonds4

About (2S,3S)-2,3-diethyl-1-(4-methoxyphenyl)aziridine

(2S,3S)-2,3-diethyl-1-(4-methoxyphenyl)aziridine (PubChem CID 156901039) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is (2S,3S)-2,3-diethyl-1-(4-methoxyphenyl)aziridine.

Molecular Properties

Compound Name(2S,3S)-2,3-diethyl-1-(4-methoxyphenyl)aziridine
PubChem CID156901039
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name(2S,3S)-2,3-diethyl-1-(4-methoxyphenyl)aziridine
SMILESCC[C@H]1[C@H](CC)N1c1ccc(OC)cc1
InChIInChI=1S/C13H19NO/c1-4-12-13(5-2)14(12)10-6-8-11(15-3)9-7-10/h6-9,12-13H,4-5H2,1-3H3/t12-,13-/m0/s1
InChIKeyAZVQQHPZETWFQS-STQMWFEESA-N
XLogP3.07
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

dimethyl (2S,3S)-1-(4-methoxyphenyl)aziridine-2,3-dicarboxylate
CID 15349099
(1R,5R)-8-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-one
CID 98116144
1-[2,3-diethyl-4-(4-methoxyphenyl)cyclobutyl]-4-methoxybenzene
CID 132838740
3,7-bis(4-methoxyphenyl)-1,5,3,7-ditelluradiazocane
CID 15908643
(1S,2R,4S,5S)-6-[(4-methoxyphenyl)methoxy]cyclohexane-1,2,3,4,5-pentol
CID 91096427
1-methoxy-4-methylbenzene;propane
CID 142064987
1,3-bis(4-methoxyphenyl)-2H-imidazole
CID 151621895
ethyl (2R,3R)-1-(4-methoxyphenyl)-3-phenylaziridine-2-carboxylate
CID 11033818
1-(4-methoxyphenyl)-4-sulfanylpiperazine;propane
CID 142914389
2-ethyl-1-(4-methoxyphenyl)-5-(2-methylpropyl)piperazine
CID 64930546
1-(ethylsulfinylmethyl)-4-methoxybenzene
CID 11074368
3-ethyl-1-(4-methoxyphenyl)-6-methylpiperazine-2,5-dione
CID 64955852

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2,3-diethyl-1-(4-methoxyphenyl)aziridine?
The IUPAC name of (2S,3S)-2,3-diethyl-1-(4-methoxyphenyl)aziridine (CID 156901039) is (2S,3S)-2,3-diethyl-1-(4-methoxyphenyl)aziridine.
What is the SMILES notation for (2S,3S)-2,3-diethyl-1-(4-methoxyphenyl)aziridine?
The canonical SMILES for (2S,3S)-2,3-diethyl-1-(4-methoxyphenyl)aziridine is CC[C@H]1[C@H](CC)N1c1ccc(OC)cc1.
What is the InChIKey of (2S,3S)-2,3-diethyl-1-(4-methoxyphenyl)aziridine?
The InChIKey is AZVQQHPZETWFQS-STQMWFEESA-N. The full InChI is InChI=1S/C13H19NO/c1-4-12-13(5-2)14(12)10-6-8-11(15-3)9-7-10/h6-9,12-13H,4-5H2,1-3H3/t12-,13-/m0/s1.
What are the key properties of (2S,3S)-2,3-diethyl-1-(4-methoxyphenyl)aziridine?
(2S,3S)-2,3-diethyl-1-(4-methoxyphenyl)aziridine has a molecular weight of 205.30 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2,3-diethyl-1-(4-methoxyphenyl)aziridine is sourced from PubChem (CID 156901039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).