3-(1-aminoethyl)-2-hydroxy-5-methylbenzoic acid

C10H13NO3 — CID 130826868

IUPAC3-(1-aminoethyl)-2-hydroxy-5-methylbenzoic acid
SMILESCc1cc(C(=O)O)c(O)c(C(C)N)c1
InChIInChI=1S/C10H13NO3/c1-5-3-7(6(2)11)9(12)8(4-5)10(13)14/h3-4,6,12H,11H2,1-2H3,(H,13,14)
InChIKeyUIUCTKKMJYZQOB-UHFFFAOYSA-N
MW195.22 g/mol
LogP1.42
Rot. Bonds2

About 3-(1-aminoethyl)-2-hydroxy-5-methylbenzoic acid

3-(1-aminoethyl)-2-hydroxy-5-methylbenzoic acid (PubChem CID 130826868) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is 3-(1-aminoethyl)-2-hydroxy-5-methylbenzoic acid.

Molecular Properties

Compound Name3-(1-aminoethyl)-2-hydroxy-5-methylbenzoic acid
PubChem CID130826868
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name3-(1-aminoethyl)-2-hydroxy-5-methylbenzoic acid
SMILESCc1cc(C(=O)O)c(O)c(C(C)N)c1
InChIInChI=1S/C10H13NO3/c1-5-3-7(6(2)11)9(12)8(4-5)10(13)14/h3-4,6,12H,11H2,1-2H3,(H,13,14)
InChIKeyUIUCTKKMJYZQOB-UHFFFAOYSA-N
XLogP1.42
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

3-[(1R)-1-amino-2,2-dimethylpropyl]-2-hydroxy-5-methylbenzoic acid
CID 171258564
2-hydroxy-5-methyl-3-octan-2-ylbenzoic acid
CID 22256255
3-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]-2-hydroxy-5-methylbenzoic acid;hydrochloride
CID 171258525
5-methyl-3-propan-2-ylphthalic acid
CID 121008576
5-(1-aminoethyl)-2,4-dimethylbenzoic acid
CID 55296170
2-hydroxy-3,5-di(propan-2-yl)benzoic acid;zinc
CID 70405598
chromium;bis(2-hydroxy-3,5-di(propan-2-yl)benzoic acid);hydrate
CID 11979740
2-hydroxy-5-methyl-3-(propan-2-yloxymethyl)benzoic acid
CID 20826059
3-tert-butyl-2-hydroxy-5-methylbenzoic acid
CID 3736139
3-[(1R)-1-aminoethyl]-5-fluoro-4-hydroxybenzoic acid
CID 55274678
4-(1-aminoethyl)-2,5-difluorobenzoic acid
CID 117289743
2-[(1R)-1-aminoethyl]-5-cyanobenzoic acid
CID 131081776

Frequently Asked Questions

What is the IUPAC name of 3-(1-aminoethyl)-2-hydroxy-5-methylbenzoic acid?
The IUPAC name of 3-(1-aminoethyl)-2-hydroxy-5-methylbenzoic acid (CID 130826868) is 3-(1-aminoethyl)-2-hydroxy-5-methylbenzoic acid.
What is the SMILES notation for 3-(1-aminoethyl)-2-hydroxy-5-methylbenzoic acid?
The canonical SMILES for 3-(1-aminoethyl)-2-hydroxy-5-methylbenzoic acid is Cc1cc(C(=O)O)c(O)c(C(C)N)c1.
What is the InChIKey of 3-(1-aminoethyl)-2-hydroxy-5-methylbenzoic acid?
The InChIKey is UIUCTKKMJYZQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3/c1-5-3-7(6(2)11)9(12)8(4-5)10(13)14/h3-4,6,12H,11H2,1-2H3,(H,13,14).
What are the key properties of 3-(1-aminoethyl)-2-hydroxy-5-methylbenzoic acid?
3-(1-aminoethyl)-2-hydroxy-5-methylbenzoic acid has a molecular weight of 195.22 g/mol, XLogP of 1.42, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminoethyl)-2-hydroxy-5-methylbenzoic acid is sourced from PubChem (CID 130826868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).