1-[1-(4-ethylphenyl)aziridin-2-yl]-N-methylmethanamine

C12H18N2 — CID 117010183

IUPAC1-[1-(4-ethylphenyl)aziridin-2-yl]-N-methylmethanamine
SMILESCCc1ccc(N2CC2CNC)cc1
InChIInChI=1S/C12H18N2/c1-3-10-4-6-11(7-5-10)14-9-12(14)8-13-2/h4-7,12-13H,3,8-9H2,1-2H3
InChIKeyGCLBJRJYJMNRAJ-UHFFFAOYSA-N
MW190.29 g/mol
LogP1.66
Rot. Bonds4

About 1-[1-(4-ethylphenyl)aziridin-2-yl]-N-methylmethanamine

1-[1-(4-ethylphenyl)aziridin-2-yl]-N-methylmethanamine (PubChem CID 117010183) has the molecular formula C12H18N2 and a molecular weight of 190.29 g/mol. Its IUPAC name is 1-[1-(4-ethylphenyl)aziridin-2-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[1-(4-ethylphenyl)aziridin-2-yl]-N-methylmethanamine
PubChem CID117010183
Molecular FormulaC12H18N2
Molecular Weight190.29 g/mol
Exact Mass190.15
IUPAC Name1-[1-(4-ethylphenyl)aziridin-2-yl]-N-methylmethanamine
SMILESCCc1ccc(N2CC2CNC)cc1
InChIInChI=1S/C12H18N2/c1-3-10-4-6-11(7-5-10)14-9-12(14)8-13-2/h4-7,12-13H,3,8-9H2,1-2H3
InChIKeyGCLBJRJYJMNRAJ-UHFFFAOYSA-N
XLogP1.66
TPSA15.04 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-ethylphenyl)aziridin-2-yl]-N-methylmethanamine?
The IUPAC name of 1-[1-(4-ethylphenyl)aziridin-2-yl]-N-methylmethanamine (CID 117010183) is 1-[1-(4-ethylphenyl)aziridin-2-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[1-(4-ethylphenyl)aziridin-2-yl]-N-methylmethanamine?
The canonical SMILES for 1-[1-(4-ethylphenyl)aziridin-2-yl]-N-methylmethanamine is CCc1ccc(N2CC2CNC)cc1.
What is the InChIKey of 1-[1-(4-ethylphenyl)aziridin-2-yl]-N-methylmethanamine?
The InChIKey is GCLBJRJYJMNRAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2/c1-3-10-4-6-11(7-5-10)14-9-12(14)8-13-2/h4-7,12-13H,3,8-9H2,1-2H3.
What are the key properties of 1-[1-(4-ethylphenyl)aziridin-2-yl]-N-methylmethanamine?
1-[1-(4-ethylphenyl)aziridin-2-yl]-N-methylmethanamine has a molecular weight of 190.29 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-ethylphenyl)aziridin-2-yl]-N-methylmethanamine is sourced from PubChem (CID 117010183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).