2-[3-[4-[(dimethylazaniumyl)methyl]phenyl]phenyl]-2-methylpropanoate

C19H23NO2 — CID 39233695

IUPAC2-[3-[4-[(dimethylazaniumyl)methyl]phenyl]phenyl]-2-methylpropanoate
SMILESC[NH+](C)Cc1ccc(-c2cccc(C(C)(C)C(=O)[O-])c2)cc1
InChIInChI=1S/C19H23NO2/c1-19(2,18(21)22)17-7-5-6-16(12-17)15-10-8-14(9-11-15)13-20(3)4/h5-12H,13H2,1-4H3,(H,21,22)
InChIKeyKAGWTOXDBXGNOT-UHFFFAOYSA-N
MW297.40 g/mol
LogP1.03
Rot. Bonds5

About 2-[3-[4-[(dimethylazaniumyl)methyl]phenyl]phenyl]-2-methylpropanoate

2-[3-[4-[(dimethylazaniumyl)methyl]phenyl]phenyl]-2-methylpropanoate (PubChem CID 39233695) has the molecular formula C19H23NO2 and a molecular weight of 297.40 g/mol. Its IUPAC name is 2-[3-[4-[(dimethylazaniumyl)methyl]phenyl]phenyl]-2-methylpropanoate.

Molecular Properties

Compound Name2-[3-[4-[(dimethylazaniumyl)methyl]phenyl]phenyl]-2-methylpropanoate
PubChem CID39233695
Molecular FormulaC19H23NO2
Molecular Weight297.40 g/mol
Exact Mass297.17
IUPAC Name2-[3-[4-[(dimethylazaniumyl)methyl]phenyl]phenyl]-2-methylpropanoate
SMILESC[NH+](C)Cc1ccc(-c2cccc(C(C)(C)C(=O)[O-])c2)cc1
InChIInChI=1S/C19H23NO2/c1-19(2,18(21)22)17-7-5-6-16(12-17)15-10-8-14(9-11-15)13-20(3)4/h5-12H,13H2,1-4H3,(H,21,22)
InChIKeyKAGWTOXDBXGNOT-UHFFFAOYSA-N
XLogP1.03
TPSA44.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(dimethylazaniumyl)methyl]phenyl]phenyl]-2-methylpropanoate?
The IUPAC name of 2-[3-[4-[(dimethylazaniumyl)methyl]phenyl]phenyl]-2-methylpropanoate (CID 39233695) is 2-[3-[4-[(dimethylazaniumyl)methyl]phenyl]phenyl]-2-methylpropanoate.
What is the SMILES notation for 2-[3-[4-[(dimethylazaniumyl)methyl]phenyl]phenyl]-2-methylpropanoate?
The canonical SMILES for 2-[3-[4-[(dimethylazaniumyl)methyl]phenyl]phenyl]-2-methylpropanoate is C[NH+](C)Cc1ccc(-c2cccc(C(C)(C)C(=O)[O-])c2)cc1.
What is the InChIKey of 2-[3-[4-[(dimethylazaniumyl)methyl]phenyl]phenyl]-2-methylpropanoate?
The InChIKey is KAGWTOXDBXGNOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO2/c1-19(2,18(21)22)17-7-5-6-16(12-17)15-10-8-14(9-11-15)13-20(3)4/h5-12H,13H2,1-4H3,(H,21,22).
What are the key properties of 2-[3-[4-[(dimethylazaniumyl)methyl]phenyl]phenyl]-2-methylpropanoate?
2-[3-[4-[(dimethylazaniumyl)methyl]phenyl]phenyl]-2-methylpropanoate has a molecular weight of 297.40 g/mol, XLogP of 1.03, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[(dimethylazaniumyl)methyl]phenyl]phenyl]-2-methylpropanoate is sourced from PubChem (CID 39233695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).