methyl 2-(2,5-dichlorophenyl)-2-(prop-2-ynylamino)propanoate

C13H13Cl2NO2 — CID 62366157

IUPACmethyl 2-(2,5-dichlorophenyl)-2-(prop-2-ynylamino)propanoate
SMILESC#CCNC(C)(C(=O)OC)c1cc(Cl)ccc1Cl
InChIInChI=1S/C13H13Cl2NO2/c1-4-7-16-13(2,12(17)18-3)10-8-9(14)5-6-11(10)15/h1,5-6,8,16H,7H2,2-3H3
InChIKeyVPYMYTJGJRSYHQ-UHFFFAOYSA-N
MW286.16 g/mol
LogP2.60
Rot. Bonds4

About methyl 2-(2,5-dichlorophenyl)-2-(prop-2-ynylamino)propanoate

methyl 2-(2,5-dichlorophenyl)-2-(prop-2-ynylamino)propanoate (PubChem CID 62366157) has the molecular formula C13H13Cl2NO2 and a molecular weight of 286.16 g/mol. Its IUPAC name is methyl 2-(2,5-dichlorophenyl)-2-(prop-2-ynylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-(2,5-dichlorophenyl)-2-(prop-2-ynylamino)propanoate
PubChem CID62366157
Molecular FormulaC13H13Cl2NO2
Molecular Weight286.16 g/mol
Exact Mass285.03
IUPAC Namemethyl 2-(2,5-dichlorophenyl)-2-(prop-2-ynylamino)propanoate
SMILESC#CCNC(C)(C(=O)OC)c1cc(Cl)ccc1Cl
InChIInChI=1S/C13H13Cl2NO2/c1-4-7-16-13(2,12(17)18-3)10-8-9(14)5-6-11(10)15/h1,5-6,8,16H,7H2,2-3H3
InChIKeyVPYMYTJGJRSYHQ-UHFFFAOYSA-N
XLogP2.60
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.16
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(2-fluorophenyl)-2-(prop-2-ynylamino)propanoate
CID 62367199
methyl 2-(2-methoxy-5-methylphenyl)-2-(prop-2-ynylamino)propanoate
CID 55062919
2-(2,5-dichlorophenyl)-2-(ethylamino)propanoic acid
CID 43753845
2-(2,5-dichlorophenyl)-2-(ethylamino)propanamide
CID 60787377
ethyl 2-(2,4-difluorophenyl)-2-(prop-2-ynylamino)propanoate
CID 62364969
ethyl 2-(butan-2-ylamino)-2-(2,5-dichlorophenyl)propanoate
CID 61025629
methyl 2-(4-propan-2-yloxyphenyl)-2-(prop-2-ynylamino)propanoate
CID 62365990
methyl 2-(4-propoxyphenyl)-2-(prop-2-ynylamino)propanoate
CID 62365989
methyl 2-(cyclopropylmethylamino)-2-(2,4-dichloro-5-fluorophenyl)propanoate
CID 61001613
methyl 3-(2,5-dichlorophenyl)-2-ethyl-3-hydroxybutanoate
CID 62394589
methyl 2-(2,4-dichloro-5-fluorophenyl)-2-[2-(dimethylamino)ethylamino]propanoate
CID 61001178
methyl 2-[(2,5-dichlorobenzoyl)amino]-2-methylpropanoate
CID 43074427

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,5-dichlorophenyl)-2-(prop-2-ynylamino)propanoate?
The IUPAC name of methyl 2-(2,5-dichlorophenyl)-2-(prop-2-ynylamino)propanoate (CID 62366157) is methyl 2-(2,5-dichlorophenyl)-2-(prop-2-ynylamino)propanoate.
What is the SMILES notation for methyl 2-(2,5-dichlorophenyl)-2-(prop-2-ynylamino)propanoate?
The canonical SMILES for methyl 2-(2,5-dichlorophenyl)-2-(prop-2-ynylamino)propanoate is C#CCNC(C)(C(=O)OC)c1cc(Cl)ccc1Cl.
What is the InChIKey of methyl 2-(2,5-dichlorophenyl)-2-(prop-2-ynylamino)propanoate?
The InChIKey is VPYMYTJGJRSYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2NO2/c1-4-7-16-13(2,12(17)18-3)10-8-9(14)5-6-11(10)15/h1,5-6,8,16H,7H2,2-3H3.
What are the key properties of methyl 2-(2,5-dichlorophenyl)-2-(prop-2-ynylamino)propanoate?
methyl 2-(2,5-dichlorophenyl)-2-(prop-2-ynylamino)propanoate has a molecular weight of 286.16 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,5-dichlorophenyl)-2-(prop-2-ynylamino)propanoate is sourced from PubChem (CID 62366157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).