4-[ethyl(2-hydroxyethyl)amino]-3-methylbenzoic acid

C12H17NO3 — CID 63212681

IUPAC4-[ethyl(2-hydroxyethyl)amino]-3-methylbenzoic acid
SMILESCCN(CCO)c1ccc(C(=O)O)cc1C
InChIInChI=1S/C12H17NO3/c1-3-13(6-7-14)11-5-4-10(12(15)16)8-9(11)2/h4-5,8,14H,3,6-7H2,1-2H3,(H,15,16)
InChIKeyRAKAPDQZJHYKKM-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.51
Rot. Bonds5

About 4-[ethyl(2-hydroxyethyl)amino]-3-methylbenzoic acid

4-[ethyl(2-hydroxyethyl)amino]-3-methylbenzoic acid (PubChem CID 63212681) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 4-[ethyl(2-hydroxyethyl)amino]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[ethyl(2-hydroxyethyl)amino]-3-methylbenzoic acid
PubChem CID63212681
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name4-[ethyl(2-hydroxyethyl)amino]-3-methylbenzoic acid
SMILESCCN(CCO)c1ccc(C(=O)O)cc1C
InChIInChI=1S/C12H17NO3/c1-3-13(6-7-14)11-5-4-10(12(15)16)8-9(11)2/h4-5,8,14H,3,6-7H2,1-2H3,(H,15,16)
InChIKeyRAKAPDQZJHYKKM-UHFFFAOYSA-N
XLogP1.51
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-4-[methyl(propyl)amino]benzoic acid
CID 62120072
3-[ethyl(2-hydroxyethyl)amino]-4-nitrobenzoic acid
CID 82784297
1-[4-(diethylamino)-3-methylphenyl]ethanone
CID 82054352
3-(4-carbamoyl-N-ethyl-2-methylanilino)propanoic acid
CID 61009879
4-[bis(2-ethoxy-2-oxoethyl)amino]-3-methylbenzoic acid
CID 66880547
4-[cyclobutyl(2-hydroxyethyl)amino]-3-methylbenzoic acid
CID 102863218
4-[ethyl(2-hydroxyethyl)amino]-2-methylbenzoic acid
CID 112694436
1-[3-bromo-4-[ethyl(2-hydroxyethyl)amino]phenyl]ethanone
CID 62908808
5-amino-2-[ethyl(2-hydroxyethyl)amino]benzoic acid
CID 60989168
4-[bis(2-hydroxyethyl)amino]-3-(trifluoromethyl)benzoic acid
CID 22590154
3-methyl-4-[methyl(2-methylbutan-2-yl)amino]benzoic acid
CID 63983852
4-[2,2-dimethylpropyl(methyl)amino]-3-methylbenzoic acid
CID 62122006

Frequently Asked Questions

What is the IUPAC name of 4-[ethyl(2-hydroxyethyl)amino]-3-methylbenzoic acid?
The IUPAC name of 4-[ethyl(2-hydroxyethyl)amino]-3-methylbenzoic acid (CID 63212681) is 4-[ethyl(2-hydroxyethyl)amino]-3-methylbenzoic acid.
What is the SMILES notation for 4-[ethyl(2-hydroxyethyl)amino]-3-methylbenzoic acid?
The canonical SMILES for 4-[ethyl(2-hydroxyethyl)amino]-3-methylbenzoic acid is CCN(CCO)c1ccc(C(=O)O)cc1C.
What is the InChIKey of 4-[ethyl(2-hydroxyethyl)amino]-3-methylbenzoic acid?
The InChIKey is RAKAPDQZJHYKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-3-13(6-7-14)11-5-4-10(12(15)16)8-9(11)2/h4-5,8,14H,3,6-7H2,1-2H3,(H,15,16).
What are the key properties of 4-[ethyl(2-hydroxyethyl)amino]-3-methylbenzoic acid?
4-[ethyl(2-hydroxyethyl)amino]-3-methylbenzoic acid has a molecular weight of 223.27 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl(2-hydroxyethyl)amino]-3-methylbenzoic acid is sourced from PubChem (CID 63212681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).