3-chloro-4-[2-methoxyethyl(2-methylpropyl)amino]benzoic acid

C14H20ClNO3 — CID 63088651

IUPAC3-chloro-4-[2-methoxyethyl(2-methylpropyl)amino]benzoic acid
SMILESCOCCN(CC(C)C)c1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C14H20ClNO3/c1-10(2)9-16(6-7-19-3)13-5-4-11(14(17)18)8-12(13)15/h4-5,8,10H,6-7,9H2,1-3H3,(H,17,18)
InChIKeyAAUNXSGGUDSHOO-UHFFFAOYSA-N
MW285.77 g/mol
LogP3.15
Rot. Bonds7

About 3-chloro-4-[2-methoxyethyl(2-methylpropyl)amino]benzoic acid

3-chloro-4-[2-methoxyethyl(2-methylpropyl)amino]benzoic acid (PubChem CID 63088651) has the molecular formula C14H20ClNO3 and a molecular weight of 285.77 g/mol. Its IUPAC name is 3-chloro-4-[2-methoxyethyl(2-methylpropyl)amino]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[2-methoxyethyl(2-methylpropyl)amino]benzoic acid
PubChem CID63088651
Molecular FormulaC14H20ClNO3
Molecular Weight285.77 g/mol
Exact Mass285.11
IUPAC Name3-chloro-4-[2-methoxyethyl(2-methylpropyl)amino]benzoic acid
SMILESCOCCN(CC(C)C)c1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C14H20ClNO3/c1-10(2)9-16(6-7-19-3)13-5-4-11(14(17)18)8-12(13)15/h4-5,8,10H,6-7,9H2,1-3H3,(H,17,18)
InChIKeyAAUNXSGGUDSHOO-UHFFFAOYSA-N
XLogP3.15
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 ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-methoxyethyl(2-methylpropyl)amino]benzoic acid?
The IUPAC name of 3-chloro-4-[2-methoxyethyl(2-methylpropyl)amino]benzoic acid (CID 63088651) is 3-chloro-4-[2-methoxyethyl(2-methylpropyl)amino]benzoic acid.
What is the SMILES notation for 3-chloro-4-[2-methoxyethyl(2-methylpropyl)amino]benzoic acid?
The canonical SMILES for 3-chloro-4-[2-methoxyethyl(2-methylpropyl)amino]benzoic acid is COCCN(CC(C)C)c1ccc(C(=O)O)cc1Cl.
What is the InChIKey of 3-chloro-4-[2-methoxyethyl(2-methylpropyl)amino]benzoic acid?
The InChIKey is AAUNXSGGUDSHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO3/c1-10(2)9-16(6-7-19-3)13-5-4-11(14(17)18)8-12(13)15/h4-5,8,10H,6-7,9H2,1-3H3,(H,17,18).
What are the key properties of 3-chloro-4-[2-methoxyethyl(2-methylpropyl)amino]benzoic acid?
3-chloro-4-[2-methoxyethyl(2-methylpropyl)amino]benzoic acid has a molecular weight of 285.77 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[2-methoxyethyl(2-methylpropyl)amino]benzoic acid is sourced from PubChem (CID 63088651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).