methyl 2-(2,4-dichloro-5-fluorophenyl)-2-[2-(dimethylamino)ethylamino]propanoate

C14H19Cl2FN2O2 — CID 61001178

IUPACmethyl 2-(2,4-dichloro-5-fluorophenyl)-2-[2-(dimethylamino)ethylamino]propanoate
SMILESCOC(=O)C(C)(NCCN(C)C)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C14H19Cl2FN2O2/c1-14(13(20)21-4,18-5-6-19(2)3)9-7-12(17)11(16)8-10(9)15/h7-8,18H,5-6H2,1-4H3
InChIKeyZYWADLZJOLTJLL-UHFFFAOYSA-N
MW337.22 g/mol
LogP2.67
Rot. Bonds6

About methyl 2-(2,4-dichloro-5-fluorophenyl)-2-[2-(dimethylamino)ethylamino]propanoate

methyl 2-(2,4-dichloro-5-fluorophenyl)-2-[2-(dimethylamino)ethylamino]propanoate (PubChem CID 61001178) has the molecular formula C14H19Cl2FN2O2 and a molecular weight of 337.22 g/mol. Its IUPAC name is methyl 2-(2,4-dichloro-5-fluorophenyl)-2-[2-(dimethylamino)ethylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-(2,4-dichloro-5-fluorophenyl)-2-[2-(dimethylamino)ethylamino]propanoate
PubChem CID61001178
Molecular FormulaC14H19Cl2FN2O2
Molecular Weight337.22 g/mol
Exact Mass336.08
IUPAC Namemethyl 2-(2,4-dichloro-5-fluorophenyl)-2-[2-(dimethylamino)ethylamino]propanoate
SMILESCOC(=O)C(C)(NCCN(C)C)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C14H19Cl2FN2O2/c1-14(13(20)21-4,18-5-6-19(2)3)9-7-12(17)11(16)8-10(9)15/h7-8,18H,5-6H2,1-4H3
InChIKeyZYWADLZJOLTJLL-UHFFFAOYSA-N
XLogP2.67
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(cyclopropylmethylamino)-2-(2,4-dichloro-5-fluorophenyl)propanoate
CID 61001613
methyl 2-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]propanoate
CID 61001791
methyl 2-[2-(dimethylamino)ethylamino]-2-(2,4-dimethylphenyl)propanoate
CID 61002978
methyl 2-(2,4-dichloro-5-fluorophenyl)-2-hydroxypropanoate
CID 62214465
2-(3-chloro-4-fluorophenyl)-2-[2-(dimethylamino)ethylamino]propanamide
CID 54891418
2-(2,4-dichlorophenyl)-2-[2-(dimethylamino)ethylamino]propanamide
CID 54891609
ethyl 2-[2-(dimethylamino)ethylamino]-2-(2,5-dimethylphenyl)propanoate
CID 61002169
ethyl 2-(butan-2-ylamino)-2-(2,4-dichloro-5-fluorophenyl)propanoate
CID 63523954
2-(2,4-dichloro-5-fluorophenyl)-2-(propan-2-ylamino)propanoic acid
CID 60928878
methyl 2-[2-(dimethylamino)ethylamino]-3-(2-fluorophenyl)-2-methylpropanoate
CID 114832096
2-(5-bromo-2-fluorophenyl)-2-[2-(dimethylamino)ethylamino]propanamide
CID 82967482
methyl 2-(2-fluorophenyl)-2-(propylamino)propanoate
CID 60796122

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,4-dichloro-5-fluorophenyl)-2-[2-(dimethylamino)ethylamino]propanoate?
The IUPAC name of methyl 2-(2,4-dichloro-5-fluorophenyl)-2-[2-(dimethylamino)ethylamino]propanoate (CID 61001178) is methyl 2-(2,4-dichloro-5-fluorophenyl)-2-[2-(dimethylamino)ethylamino]propanoate.
What is the SMILES notation for methyl 2-(2,4-dichloro-5-fluorophenyl)-2-[2-(dimethylamino)ethylamino]propanoate?
The canonical SMILES for methyl 2-(2,4-dichloro-5-fluorophenyl)-2-[2-(dimethylamino)ethylamino]propanoate is COC(=O)C(C)(NCCN(C)C)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of methyl 2-(2,4-dichloro-5-fluorophenyl)-2-[2-(dimethylamino)ethylamino]propanoate?
The InChIKey is ZYWADLZJOLTJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2FN2O2/c1-14(13(20)21-4,18-5-6-19(2)3)9-7-12(17)11(16)8-10(9)15/h7-8,18H,5-6H2,1-4H3.
What are the key properties of methyl 2-(2,4-dichloro-5-fluorophenyl)-2-[2-(dimethylamino)ethylamino]propanoate?
methyl 2-(2,4-dichloro-5-fluorophenyl)-2-[2-(dimethylamino)ethylamino]propanoate has a molecular weight of 337.22 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,4-dichloro-5-fluorophenyl)-2-[2-(dimethylamino)ethylamino]propanoate is sourced from PubChem (CID 61001178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).