3-[2,5-dichloro-N-[2-(dimethylamino)ethyl]anilino]propanoic acid

C13H18Cl2N2O2 — CID 82319825

IUPAC3-[2,5-dichloro-N-[2-(dimethylamino)ethyl]anilino]propanoic acid
SMILESCN(C)CCN(CCC(=O)O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C13H18Cl2N2O2/c1-16(2)7-8-17(6-5-13(18)19)12-9-10(14)3-4-11(12)15/h3-4,9H,5-8H2,1-2H3,(H,18,19)
InChIKeyCIUUFUCLAYGJRZ-UHFFFAOYSA-N
MW305.20 g/mol
LogP2.84
Rot. Bonds7

About 3-[2,5-dichloro-N-[2-(dimethylamino)ethyl]anilino]propanoic acid

3-[2,5-dichloro-N-[2-(dimethylamino)ethyl]anilino]propanoic acid (PubChem CID 82319825) has the molecular formula C13H18Cl2N2O2 and a molecular weight of 305.20 g/mol. Its IUPAC name is 3-[2,5-dichloro-N-[2-(dimethylamino)ethyl]anilino]propanoic acid.

Molecular Properties

Compound Name3-[2,5-dichloro-N-[2-(dimethylamino)ethyl]anilino]propanoic acid
PubChem CID82319825
Molecular FormulaC13H18Cl2N2O2
Molecular Weight305.20 g/mol
Exact Mass304.07
IUPAC Name3-[2,5-dichloro-N-[2-(dimethylamino)ethyl]anilino]propanoic acid
SMILESCN(C)CCN(CCC(=O)O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C13H18Cl2N2O2/c1-16(2)7-8-17(6-5-13(18)19)12-9-10(14)3-4-11(12)15/h3-4,9H,5-8H2,1-2H3,(H,18,19)
InChIKeyCIUUFUCLAYGJRZ-UHFFFAOYSA-N
XLogP2.84
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.20
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(N-butyl-2,5-dichloroanilino)propanoic acid
CID 82317973
3-[N-(carboxymethyl)-2,5-dichloroanilino]propanoic acid
CID 82317020
3-[N-[2-(dimethylamino)ethyl]-2-methylanilino]propanoic acid
CID 60839076
2,5-dichloro-N-[2-(dimethylamino)ethyl]-N-methylbenzamide
CID 110484021
3-[3-chloro-N-[2-(dimethylamino)ethyl]-4-methoxyanilino]propanoic acid
CID 82319809
3-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)propanoic acid
CID 50892666
3-[N-[3-(dimethylamino)propyl]-2,5-difluoroanilino]propanoic acid
CID 82320001
3-[5-chloro-2-methyl-N-(2-methylpropyl)anilino]propanoic acid
CID 82319242
3-(5-chloro-2-cyano-N-ethylanilino)propanoic acid
CID 55181834
1-(2,5-dichlorophenyl)-3-(dimethylamino)propan-1-one;hydrochloride
CID 127255589
2-[(2,5-dichlorophenyl)-methylcarbamoyl]sulfanylacetic acid
CID 87892233
3-[[(1S)-1-(2,5-dichlorophenyl)ethyl]carbamoyl-methylamino]propanoic acid
CID 122010888

Frequently Asked Questions

What is the IUPAC name of 3-[2,5-dichloro-N-[2-(dimethylamino)ethyl]anilino]propanoic acid?
The IUPAC name of 3-[2,5-dichloro-N-[2-(dimethylamino)ethyl]anilino]propanoic acid (CID 82319825) is 3-[2,5-dichloro-N-[2-(dimethylamino)ethyl]anilino]propanoic acid.
What is the SMILES notation for 3-[2,5-dichloro-N-[2-(dimethylamino)ethyl]anilino]propanoic acid?
The canonical SMILES for 3-[2,5-dichloro-N-[2-(dimethylamino)ethyl]anilino]propanoic acid is CN(C)CCN(CCC(=O)O)c1cc(Cl)ccc1Cl.
What is the InChIKey of 3-[2,5-dichloro-N-[2-(dimethylamino)ethyl]anilino]propanoic acid?
The InChIKey is CIUUFUCLAYGJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2N2O2/c1-16(2)7-8-17(6-5-13(18)19)12-9-10(14)3-4-11(12)15/h3-4,9H,5-8H2,1-2H3,(H,18,19).
What are the key properties of 3-[2,5-dichloro-N-[2-(dimethylamino)ethyl]anilino]propanoic acid?
3-[2,5-dichloro-N-[2-(dimethylamino)ethyl]anilino]propanoic acid has a molecular weight of 305.20 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,5-dichloro-N-[2-(dimethylamino)ethyl]anilino]propanoic acid is sourced from PubChem (CID 82319825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).