3-[(2,3-dichlorophenyl)methyl-ethylamino]butanoic acid

C13H17Cl2NO2 — CID 65060850

IUPAC3-[(2,3-dichlorophenyl)methyl-ethylamino]butanoic acid
SMILESCCN(Cc1cccc(Cl)c1Cl)C(C)CC(=O)O
InChIInChI=1S/C13H17Cl2NO2/c1-3-16(9(2)7-12(17)18)8-10-5-4-6-11(14)13(10)15/h4-6,9H,3,7-8H2,1-2H3,(H,17,18)
InChIKeyWTSLLEJOWACWMJ-UHFFFAOYSA-N
MW290.19 g/mol
LogP3.68
Rot. Bonds6

About 3-[(2,3-dichlorophenyl)methyl-ethylamino]butanoic acid

3-[(2,3-dichlorophenyl)methyl-ethylamino]butanoic acid (PubChem CID 65060850) has the molecular formula C13H17Cl2NO2 and a molecular weight of 290.19 g/mol. Its IUPAC name is 3-[(2,3-dichlorophenyl)methyl-ethylamino]butanoic acid.

Molecular Properties

Compound Name3-[(2,3-dichlorophenyl)methyl-ethylamino]butanoic acid
PubChem CID65060850
Molecular FormulaC13H17Cl2NO2
Molecular Weight290.19 g/mol
Exact Mass289.06
IUPAC Name3-[(2,3-dichlorophenyl)methyl-ethylamino]butanoic acid
SMILESCCN(Cc1cccc(Cl)c1Cl)C(C)CC(=O)O
InChIInChI=1S/C13H17Cl2NO2/c1-3-16(9(2)7-12(17)18)8-10-5-4-6-11(14)13(10)15/h4-6,9H,3,7-8H2,1-2H3,(H,17,18)
InChIKeyWTSLLEJOWACWMJ-UHFFFAOYSA-N
XLogP3.68
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.19
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[ethyl-[(2-hydroxyphenyl)methyl]amino]butanoic acid
CID 65060655
3-[(2,3-dichlorophenyl)methyl-propan-2-ylamino]propanoic acid
CID 65057352
3-[(4-bromo-2-chlorophenyl)methyl-ethylamino]butanoic acid
CID 113471092
3-[(5-chloro-2-hydroxyphenyl)methyl-ethylamino]butanoic acid
CID 65060942
3-[(2-ethoxyphenyl)methyl-ethylamino]butanoic acid
CID 55122799
3-[(2-chloro-4-nitrophenyl)methyl-ethylamino]butanoic acid
CID 62827100
3-[(2,3-dichlorophenyl)sulfonyl-ethylamino]butanoic acid
CID 62827080
(2,3-dichlorophenyl)methyl-methylcarbamic acid
CID 23189896
3-[[2-(2-chlorophenyl)acetyl]-ethylamino]butanoic acid
CID 55123907
3-[(4-chloro-3-fluorophenyl)methyl-ethylamino]butanoic acid
CID 65060651
2-[tert-butyl-[(2,3-dichlorophenyl)methyl]amino]acetic acid
CID 79269061
2-amino-N-[(2,3-dichlorophenyl)methyl]-N-ethylacetamide
CID 66568409

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-dichlorophenyl)methyl-ethylamino]butanoic acid?
The IUPAC name of 3-[(2,3-dichlorophenyl)methyl-ethylamino]butanoic acid (CID 65060850) is 3-[(2,3-dichlorophenyl)methyl-ethylamino]butanoic acid.
What is the SMILES notation for 3-[(2,3-dichlorophenyl)methyl-ethylamino]butanoic acid?
The canonical SMILES for 3-[(2,3-dichlorophenyl)methyl-ethylamino]butanoic acid is CCN(Cc1cccc(Cl)c1Cl)C(C)CC(=O)O.
What is the InChIKey of 3-[(2,3-dichlorophenyl)methyl-ethylamino]butanoic acid?
The InChIKey is WTSLLEJOWACWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NO2/c1-3-16(9(2)7-12(17)18)8-10-5-4-6-11(14)13(10)15/h4-6,9H,3,7-8H2,1-2H3,(H,17,18).
What are the key properties of 3-[(2,3-dichlorophenyl)methyl-ethylamino]butanoic acid?
3-[(2,3-dichlorophenyl)methyl-ethylamino]butanoic acid has a molecular weight of 290.19 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-dichlorophenyl)methyl-ethylamino]butanoic acid is sourced from PubChem (CID 65060850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).