1-[1-(2-chloro-4,6-dimethylphenyl)aziridin-2-yl]-N-methylmethanamine

C12H17ClN2 — CID 117010202

IUPAC1-[1-(2-chloro-4,6-dimethylphenyl)aziridin-2-yl]-N-methylmethanamine
SMILESCNCC1CN1c1c(C)cc(C)cc1Cl
InChIInChI=1S/C12H17ClN2/c1-8-4-9(2)12(11(13)5-8)15-7-10(15)6-14-3/h4-5,10,14H,6-7H2,1-3H3
InChIKeyXNWYVADJJIHSNF-UHFFFAOYSA-N
MW224.73 g/mol
LogP2.36
Rot. Bonds3

About 1-[1-(2-chloro-4,6-dimethylphenyl)aziridin-2-yl]-N-methylmethanamine

1-[1-(2-chloro-4,6-dimethylphenyl)aziridin-2-yl]-N-methylmethanamine (PubChem CID 117010202) has the molecular formula C12H17ClN2 and a molecular weight of 224.73 g/mol. Its IUPAC name is 1-[1-(2-chloro-4,6-dimethylphenyl)aziridin-2-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[1-(2-chloro-4,6-dimethylphenyl)aziridin-2-yl]-N-methylmethanamine
PubChem CID117010202
Molecular FormulaC12H17ClN2
Molecular Weight224.73 g/mol
Exact Mass224.11
IUPAC Name1-[1-(2-chloro-4,6-dimethylphenyl)aziridin-2-yl]-N-methylmethanamine
SMILESCNCC1CN1c1c(C)cc(C)cc1Cl
InChIInChI=1S/C12H17ClN2/c1-8-4-9(2)12(11(13)5-8)15-7-10(15)6-14-3/h4-5,10,14H,6-7H2,1-3H3
InChIKeyXNWYVADJJIHSNF-UHFFFAOYSA-N
XLogP2.36
TPSA15.04 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.73
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-chloro-4,6-dimethylphenyl)aziridin-2-yl]-N-methylmethanamine?
The IUPAC name of 1-[1-(2-chloro-4,6-dimethylphenyl)aziridin-2-yl]-N-methylmethanamine (CID 117010202) is 1-[1-(2-chloro-4,6-dimethylphenyl)aziridin-2-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[1-(2-chloro-4,6-dimethylphenyl)aziridin-2-yl]-N-methylmethanamine?
The canonical SMILES for 1-[1-(2-chloro-4,6-dimethylphenyl)aziridin-2-yl]-N-methylmethanamine is CNCC1CN1c1c(C)cc(C)cc1Cl.
What is the InChIKey of 1-[1-(2-chloro-4,6-dimethylphenyl)aziridin-2-yl]-N-methylmethanamine?
The InChIKey is XNWYVADJJIHSNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2/c1-8-4-9(2)12(11(13)5-8)15-7-10(15)6-14-3/h4-5,10,14H,6-7H2,1-3H3.
What are the key properties of 1-[1-(2-chloro-4,6-dimethylphenyl)aziridin-2-yl]-N-methylmethanamine?
1-[1-(2-chloro-4,6-dimethylphenyl)aziridin-2-yl]-N-methylmethanamine has a molecular weight of 224.73 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-chloro-4,6-dimethylphenyl)aziridin-2-yl]-N-methylmethanamine is sourced from PubChem (CID 117010202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).