(3,5-dichlorophenyl) 2-methyl-3-(methylamino)propanoate

C11H13Cl2NO2 — CID 174966426

IUPAC(3,5-dichlorophenyl) 2-methyl-3-(methylamino)propanoate
SMILESCNCC(C)C(=O)Oc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C11H13Cl2NO2/c1-7(6-14-2)11(15)16-10-4-8(12)3-9(13)5-10/h3-5,7,14H,6H2,1-2H3
InChIKeyHPVNOWARTOGXJC-UHFFFAOYSA-N
MW262.14 g/mol
LogP2.75
Rot. Bonds4

About (3,5-dichlorophenyl) 2-methyl-3-(methylamino)propanoate

(3,5-dichlorophenyl) 2-methyl-3-(methylamino)propanoate (PubChem CID 174966426) has the molecular formula C11H13Cl2NO2 and a molecular weight of 262.14 g/mol. Its IUPAC name is (3,5-dichlorophenyl) 2-methyl-3-(methylamino)propanoate.

Molecular Properties

Compound Name(3,5-dichlorophenyl) 2-methyl-3-(methylamino)propanoate
PubChem CID174966426
Molecular FormulaC11H13Cl2NO2
Molecular Weight262.14 g/mol
Exact Mass261.03
IUPAC Name(3,5-dichlorophenyl) 2-methyl-3-(methylamino)propanoate
SMILESCNCC(C)C(=O)Oc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C11H13Cl2NO2/c1-7(6-14-2)11(15)16-10-4-8(12)3-9(13)5-10/h3-5,7,14H,6H2,1-2H3
InChIKeyHPVNOWARTOGXJC-UHFFFAOYSA-N
XLogP2.75
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.14
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,5-dichlorophenyl) 2-methyl-3-(methylamino)propanoate?
The IUPAC name of (3,5-dichlorophenyl) 2-methyl-3-(methylamino)propanoate (CID 174966426) is (3,5-dichlorophenyl) 2-methyl-3-(methylamino)propanoate.
What is the SMILES notation for (3,5-dichlorophenyl) 2-methyl-3-(methylamino)propanoate?
The canonical SMILES for (3,5-dichlorophenyl) 2-methyl-3-(methylamino)propanoate is CNCC(C)C(=O)Oc1cc(Cl)cc(Cl)c1.
What is the InChIKey of (3,5-dichlorophenyl) 2-methyl-3-(methylamino)propanoate?
The InChIKey is HPVNOWARTOGXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2NO2/c1-7(6-14-2)11(15)16-10-4-8(12)3-9(13)5-10/h3-5,7,14H,6H2,1-2H3.
What are the key properties of (3,5-dichlorophenyl) 2-methyl-3-(methylamino)propanoate?
(3,5-dichlorophenyl) 2-methyl-3-(methylamino)propanoate has a molecular weight of 262.14 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dichlorophenyl) 2-methyl-3-(methylamino)propanoate is sourced from PubChem (CID 174966426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).