2-[[4-(dimethylamino)phenyl]methyl-methylazaniumyl]acetate

C12H18N2O2 — CID 39245342

IUPAC2-[[4-(dimethylamino)phenyl]methyl-methylazaniumyl]acetate
SMILESCN(C)c1ccc(C[NH+](C)CC(=O)[O-])cc1
InChIInChI=1S/C12H18N2O2/c1-13(2)11-6-4-10(5-7-11)8-14(3)9-12(15)16/h4-7H,8-9H2,1-3H3,(H,15,16)
InChIKeyIHTFYYXGHNXYOA-UHFFFAOYSA-N
MW222.29 g/mol
LogP-1.48
Rot. Bonds5

About 2-[[4-(dimethylamino)phenyl]methyl-methylazaniumyl]acetate

2-[[4-(dimethylamino)phenyl]methyl-methylazaniumyl]acetate (PubChem CID 39245342) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 2-[[4-(dimethylamino)phenyl]methyl-methylazaniumyl]acetate.

Molecular Properties

Compound Name2-[[4-(dimethylamino)phenyl]methyl-methylazaniumyl]acetate
PubChem CID39245342
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name2-[[4-(dimethylamino)phenyl]methyl-methylazaniumyl]acetate
SMILESCN(C)c1ccc(C[NH+](C)CC(=O)[O-])cc1
InChIInChI=1S/C12H18N2O2/c1-13(2)11-6-4-10(5-7-11)8-14(3)9-12(15)16/h4-7H,8-9H2,1-3H3,(H,15,16)
InChIKeyIHTFYYXGHNXYOA-UHFFFAOYSA-N
XLogP-1.48
TPSA47.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 5-1.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(dimethylamino)phenyl]methyl-methylazaniumyl]acetate?
The IUPAC name of 2-[[4-(dimethylamino)phenyl]methyl-methylazaniumyl]acetate (CID 39245342) is 2-[[4-(dimethylamino)phenyl]methyl-methylazaniumyl]acetate.
What is the SMILES notation for 2-[[4-(dimethylamino)phenyl]methyl-methylazaniumyl]acetate?
The canonical SMILES for 2-[[4-(dimethylamino)phenyl]methyl-methylazaniumyl]acetate is CN(C)c1ccc(C[NH+](C)CC(=O)[O-])cc1.
What is the InChIKey of 2-[[4-(dimethylamino)phenyl]methyl-methylazaniumyl]acetate?
The InChIKey is IHTFYYXGHNXYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-13(2)11-6-4-10(5-7-11)8-14(3)9-12(15)16/h4-7H,8-9H2,1-3H3,(H,15,16).
What are the key properties of 2-[[4-(dimethylamino)phenyl]methyl-methylazaniumyl]acetate?
2-[[4-(dimethylamino)phenyl]methyl-methylazaniumyl]acetate has a molecular weight of 222.29 g/mol, XLogP of -1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(dimethylamino)phenyl]methyl-methylazaniumyl]acetate is sourced from PubChem (CID 39245342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).