3-(2-chloro-6-methoxyphenyl)-3-(diethylamino)propanoic acid

C14H20ClNO3 — CID 113456606

IUPAC3-(2-chloro-6-methoxyphenyl)-3-(diethylamino)propanoic acid
SMILESCCN(CC)C(CC(=O)O)c1c(Cl)cccc1OC
InChIInChI=1S/C14H20ClNO3/c1-4-16(5-2)11(9-13(17)18)14-10(15)7-6-8-12(14)19-3/h6-8,11H,4-5,9H2,1-3H3,(H,17,18)
InChIKeyKGYSWMPHLGUQLK-UHFFFAOYSA-N
MW285.77 g/mol
LogP3.21
Rot. Bonds7

About 3-(2-chloro-6-methoxyphenyl)-3-(diethylamino)propanoic acid

3-(2-chloro-6-methoxyphenyl)-3-(diethylamino)propanoic acid (PubChem CID 113456606) has the molecular formula C14H20ClNO3 and a molecular weight of 285.77 g/mol. Its IUPAC name is 3-(2-chloro-6-methoxyphenyl)-3-(diethylamino)propanoic acid.

Molecular Properties

Compound Name3-(2-chloro-6-methoxyphenyl)-3-(diethylamino)propanoic acid
PubChem CID113456606
Molecular FormulaC14H20ClNO3
Molecular Weight285.77 g/mol
Exact Mass285.11
IUPAC Name3-(2-chloro-6-methoxyphenyl)-3-(diethylamino)propanoic acid
SMILESCCN(CC)C(CC(=O)O)c1c(Cl)cccc1OC
InChIInChI=1S/C14H20ClNO3/c1-4-16(5-2)11(9-13(17)18)14-10(15)7-6-8-12(14)19-3/h6-8,11H,4-5,9H2,1-3H3,(H,17,18)
InChIKeyKGYSWMPHLGUQLK-UHFFFAOYSA-N
XLogP3.21
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-4-(2-chloro-6-methoxyphenyl)butanoic acid
CID 103440294
4-amino-4-(2-chloro-6-methoxyphenyl)butanoic acid
CID 117361097
3-(2,6-dimethoxyphenyl)-3-phenylpropanoic acid
CID 175042356
2-(2-chloro-6-methoxyphenyl)-2-(methylamino)acetic acid
CID 104816514
2-[butan-2-yl-[(2-chloro-6-methoxyphenyl)methyl]amino]acetic acid
CID 113456611
methyl 4-amino-3-(2-chloro-6-methoxyphenyl)pentanoate
CID 104819020
2-(2-chloro-6-methoxyphenyl)-2-[2-(diethylamino)ethylamino]acetamide
CID 104816476
2-[(2-chloro-6-methoxyphenyl)-hydroxymethyl]-3-methylbutanoic acid
CID 104818478
4-(2-chloro-6-methoxyphenyl)-4-hydroxy-2,3-dimethylbutanoic acid
CID 104817908
3-(diethylamino)-3-(3-methylphenyl)propanoic acid
CID 64526213
2-(2-chloro-6-methoxyphenyl)-2-(2-methoxyethylamino)acetic acid
CID 104816578
3-(diethylamino)-3-(6-methoxy-3-pyridinyl)propanoic acid
CID 114938682

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-methoxyphenyl)-3-(diethylamino)propanoic acid?
The IUPAC name of 3-(2-chloro-6-methoxyphenyl)-3-(diethylamino)propanoic acid (CID 113456606) is 3-(2-chloro-6-methoxyphenyl)-3-(diethylamino)propanoic acid.
What is the SMILES notation for 3-(2-chloro-6-methoxyphenyl)-3-(diethylamino)propanoic acid?
The canonical SMILES for 3-(2-chloro-6-methoxyphenyl)-3-(diethylamino)propanoic acid is CCN(CC)C(CC(=O)O)c1c(Cl)cccc1OC.
What is the InChIKey of 3-(2-chloro-6-methoxyphenyl)-3-(diethylamino)propanoic acid?
The InChIKey is KGYSWMPHLGUQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO3/c1-4-16(5-2)11(9-13(17)18)14-10(15)7-6-8-12(14)19-3/h6-8,11H,4-5,9H2,1-3H3,(H,17,18).
What are the key properties of 3-(2-chloro-6-methoxyphenyl)-3-(diethylamino)propanoic acid?
3-(2-chloro-6-methoxyphenyl)-3-(diethylamino)propanoic acid has a molecular weight of 285.77 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-methoxyphenyl)-3-(diethylamino)propanoic acid is sourced from PubChem (CID 113456606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).