tert-butyl 3-(3,4-dichloroanilino)propanoate

C13H17Cl2NO2 — CID 66783246

IUPACtert-butyl 3-(3,4-dichloroanilino)propanoate
SMILESCC(C)(C)OC(=O)CCNc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H17Cl2NO2/c1-13(2,3)18-12(17)6-7-16-9-4-5-10(14)11(15)8-9/h4-5,8,16H,6-7H2,1-3H3
InChIKeyGWJORRMUPMDMAT-UHFFFAOYSA-N
MW290.19 g/mol
LogP4.14
Rot. Bonds4

About tert-butyl 3-(3,4-dichloroanilino)propanoate

tert-butyl 3-(3,4-dichloroanilino)propanoate (PubChem CID 66783246) has the molecular formula C13H17Cl2NO2 and a molecular weight of 290.19 g/mol. Its IUPAC name is tert-butyl 3-(3,4-dichloroanilino)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(3,4-dichloroanilino)propanoate
PubChem CID66783246
Molecular FormulaC13H17Cl2NO2
Molecular Weight290.19 g/mol
Exact Mass289.06
IUPAC Nametert-butyl 3-(3,4-dichloroanilino)propanoate
SMILESCC(C)(C)OC(=O)CCNc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H17Cl2NO2/c1-13(2,3)18-12(17)6-7-16-9-4-5-10(14)11(15)8-9/h4-5,8,16H,6-7H2,1-3H3
InChIKeyGWJORRMUPMDMAT-UHFFFAOYSA-N
XLogP4.14
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.19
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-(3,4-dichloroanilino)propanoate;tert-butyl 3-(3,4-dichloro-N-(2-methoxy-2-oxoethyl)anilino)propanoate
CID 160936553
tert-butyl 4-(3-chloro-4-fluoroanilino)-4-oxobutanoate
CID 106706994
3-(3,4-dichloroanilino)-N-propylpropanamide
CID 109011460
3-(3,4-dichloroanilino)-N-(2-methoxyethyl)propanamide
CID 109015130
3-(3,4-dichloroanilino)-N,N-dipropylpropanamide
CID 109033088
tert-butyl N-[2-(3-chloro-4-fluoroanilino)ethyl]carbamate
CID 115868886
tert-butyl 3-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]propanoate
CID 103252570
tert-butyl 3-(2-fluoroanilino)propanoate
CID 19023587
methyl 3-[(3,4-dichlorophenyl)carbamoylamino]propanoate
CID 3810392
N-(3,4-dichlorophenyl)-3-(4-methoxyanilino)propanamide
CID 109039718
ethyl 3-(3-chloro-4-methoxyanilino)propanoate
CID 43174181
tert-butyl 3-(pyrimidin-2-ylamino)propanoate
CID 141113338

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3,4-dichloroanilino)propanoate?
The IUPAC name of tert-butyl 3-(3,4-dichloroanilino)propanoate (CID 66783246) is tert-butyl 3-(3,4-dichloroanilino)propanoate.
What is the SMILES notation for tert-butyl 3-(3,4-dichloroanilino)propanoate?
The canonical SMILES for tert-butyl 3-(3,4-dichloroanilino)propanoate is CC(C)(C)OC(=O)CCNc1ccc(Cl)c(Cl)c1.
What is the InChIKey of tert-butyl 3-(3,4-dichloroanilino)propanoate?
The InChIKey is GWJORRMUPMDMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NO2/c1-13(2,3)18-12(17)6-7-16-9-4-5-10(14)11(15)8-9/h4-5,8,16H,6-7H2,1-3H3.
What are the key properties of tert-butyl 3-(3,4-dichloroanilino)propanoate?
tert-butyl 3-(3,4-dichloroanilino)propanoate has a molecular weight of 290.19 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3,4-dichloroanilino)propanoate is sourced from PubChem (CID 66783246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).