3-hydroxy-4-[(1R)-1-(methylamino)ethyl]benzoic acid

C10H13NO3 — CID 55276123

IUPAC3-hydroxy-4-[(1R)-1-(methylamino)ethyl]benzoic acid
SMILESCN[C@H](C)c1ccc(C(=O)O)cc1O
InChIInChI=1S/C10H13NO3/c1-6(11-2)8-4-3-7(10(13)14)5-9(8)12/h3-6,11-12H,1-2H3,(H,13,14)/t6-/m1/s1
InChIKeyBUFQIWRKKYXTTF-ZCFIWIBFSA-N
MW195.22 g/mol
LogP1.37
Rot. Bonds3

About 3-hydroxy-4-[(1R)-1-(methylamino)ethyl]benzoic acid

3-hydroxy-4-[(1R)-1-(methylamino)ethyl]benzoic acid (PubChem CID 55276123) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is 3-hydroxy-4-[(1R)-1-(methylamino)ethyl]benzoic acid.

Molecular Properties

Compound Name3-hydroxy-4-[(1R)-1-(methylamino)ethyl]benzoic acid
PubChem CID55276123
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name3-hydroxy-4-[(1R)-1-(methylamino)ethyl]benzoic acid
SMILESCN[C@H](C)c1ccc(C(=O)O)cc1O
InChIInChI=1S/C10H13NO3/c1-6(11-2)8-4-3-7(10(13)14)5-9(8)12/h3-6,11-12H,1-2H3,(H,13,14)/t6-/m1/s1
InChIKeyBUFQIWRKKYXTTF-ZCFIWIBFSA-N
XLogP1.37
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 51.37
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

4-(dimethoxymethyl)-3-hydroxybenzoic acid
CID 174492411
2-[1-(methylamino)ethyl]-5-(trifluoromethyl)phenol
CID 130023220
4-[(1R)-1-(methylamino)ethyl]benzoic acid
CID 55276325
4-fluoro-3-[1-(2-hydroxy-4-methylphenyl)ethylamino]benzoic acid
CID 43728017
4-[(1S)-1-amino-2,2,2-trifluoroethyl]-3-hydroxybenzoic acid
CID 66511169
4-(1-amino-2-hydroxyethyl)-3-hydroxybenzoic acid
CID 55273418
3-[1-(2-hydroxyphenyl)ethylamino]-4-methylbenzoic acid
CID 43727547
4-[(1S)-1-aminoprop-2-enyl]-3-hydroxybenzoic acid
CID 130614743
bis(3,4-dihydroxybenzoic acid);zirconium
CID 23558402
benzene;3,4-dihydroxybenzoic acid
CID 175073097
4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-3-hydroxybenzoic acid
CID 171866460
4-(2-chloropropanoylamino)-3-hydroxybenzoic acid
CID 108744195

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[(1R)-1-(methylamino)ethyl]benzoic acid?
The IUPAC name of 3-hydroxy-4-[(1R)-1-(methylamino)ethyl]benzoic acid (CID 55276123) is 3-hydroxy-4-[(1R)-1-(methylamino)ethyl]benzoic acid.
What is the SMILES notation for 3-hydroxy-4-[(1R)-1-(methylamino)ethyl]benzoic acid?
The canonical SMILES for 3-hydroxy-4-[(1R)-1-(methylamino)ethyl]benzoic acid is CN[C@H](C)c1ccc(C(=O)O)cc1O.
What is the InChIKey of 3-hydroxy-4-[(1R)-1-(methylamino)ethyl]benzoic acid?
The InChIKey is BUFQIWRKKYXTTF-ZCFIWIBFSA-N. The full InChI is InChI=1S/C10H13NO3/c1-6(11-2)8-4-3-7(10(13)14)5-9(8)12/h3-6,11-12H,1-2H3,(H,13,14)/t6-/m1/s1.
What are the key properties of 3-hydroxy-4-[(1R)-1-(methylamino)ethyl]benzoic acid?
3-hydroxy-4-[(1R)-1-(methylamino)ethyl]benzoic acid has a molecular weight of 195.22 g/mol, XLogP of 1.37, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[(1R)-1-(methylamino)ethyl]benzoic acid is sourced from PubChem (CID 55276123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).