3-[2-(4-chlorophenoxy)ethyl-ethylamino]butanoic acid

C14H20ClNO3 — CID 62828347

IUPAC3-[2-(4-chlorophenoxy)ethyl-ethylamino]butanoic acid
SMILESCCN(CCOc1ccc(Cl)cc1)C(C)CC(=O)O
InChIInChI=1S/C14H20ClNO3/c1-3-16(11(2)10-14(17)18)8-9-19-13-6-4-12(15)5-7-13/h4-7,11H,3,8-10H2,1-2H3,(H,17,18)
InChIKeyJFELUFPMULGGHS-UHFFFAOYSA-N
MW285.77 g/mol
LogP2.90
Rot. Bonds8

About 3-[2-(4-chlorophenoxy)ethyl-ethylamino]butanoic acid

3-[2-(4-chlorophenoxy)ethyl-ethylamino]butanoic acid (PubChem CID 62828347) has the molecular formula C14H20ClNO3 and a molecular weight of 285.77 g/mol. Its IUPAC name is 3-[2-(4-chlorophenoxy)ethyl-ethylamino]butanoic acid.

Molecular Properties

Compound Name3-[2-(4-chlorophenoxy)ethyl-ethylamino]butanoic acid
PubChem CID62828347
Molecular FormulaC14H20ClNO3
Molecular Weight285.77 g/mol
Exact Mass285.11
IUPAC Name3-[2-(4-chlorophenoxy)ethyl-ethylamino]butanoic acid
SMILESCCN(CCOc1ccc(Cl)cc1)C(C)CC(=O)O
InChIInChI=1S/C14H20ClNO3/c1-3-16(11(2)10-14(17)18)8-9-19-13-6-4-12(15)5-7-13/h4-7,11H,3,8-10H2,1-2H3,(H,17,18)
InChIKeyJFELUFPMULGGHS-UHFFFAOYSA-N
XLogP2.90
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(4-ethoxyphenoxy)ethyl-ethylamino]butanoic acid
CID 62826031
3-[2-(4-bromophenoxy)ethyl-ethylamino]butanoic acid
CID 62827483
N-[2-(4-chlorophenoxy)ethyl]-N-methyl-3-phenylbutanamide
CID 112792657
3-[3-(4-chlorophenoxy)propyl-methylamino]propanoic acid
CID 19816774
2-[butan-2-yl-[2-(4-methoxyphenoxy)ethyl]amino]acetic acid
CID 60833895
4-amino-N-[2-(4-chlorophenoxy)ethyl]-N,3-dimethylbutanamide
CID 81075390
3-[ethyl(2-phenylsulfanylethyl)amino]butanoic acid
CID 79228922
(3S)-3-(aminomethyl)-7-(4-chlorophenoxy)-5-methylheptanoic acid
CID 57244851
N-[2-(4-chlorophenoxy)ethyl]-N-methyl-2-(methylamino)propanamide
CID 60718587
methyl 3-[2-(4-chlorophenoxy)ethyl-ethylamino]propanoate
CID 62027354
3-(diethylamino)-4-(4-propoxyphenyl)butanoic acid
CID 82352352
2-[4-[3-(4-chlorophenoxy)propoxy]phenyl]acetic acid
CID 22761079

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenoxy)ethyl-ethylamino]butanoic acid?
The IUPAC name of 3-[2-(4-chlorophenoxy)ethyl-ethylamino]butanoic acid (CID 62828347) is 3-[2-(4-chlorophenoxy)ethyl-ethylamino]butanoic acid.
What is the SMILES notation for 3-[2-(4-chlorophenoxy)ethyl-ethylamino]butanoic acid?
The canonical SMILES for 3-[2-(4-chlorophenoxy)ethyl-ethylamino]butanoic acid is CCN(CCOc1ccc(Cl)cc1)C(C)CC(=O)O.
What is the InChIKey of 3-[2-(4-chlorophenoxy)ethyl-ethylamino]butanoic acid?
The InChIKey is JFELUFPMULGGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO3/c1-3-16(11(2)10-14(17)18)8-9-19-13-6-4-12(15)5-7-13/h4-7,11H,3,8-10H2,1-2H3,(H,17,18).
What are the key properties of 3-[2-(4-chlorophenoxy)ethyl-ethylamino]butanoic acid?
3-[2-(4-chlorophenoxy)ethyl-ethylamino]butanoic acid has a molecular weight of 285.77 g/mol, XLogP of 2.90, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenoxy)ethyl-ethylamino]butanoic acid is sourced from PubChem (CID 62828347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).