5-amino-3-[(dimethylamino)methyl]-4-hydroxy-2-methylbenzoic acid

C11H16N2O3 — CID 84689127

IUPAC5-amino-3-[(dimethylamino)methyl]-4-hydroxy-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cc(N)c(O)c1CN(C)C
InChIInChI=1S/C11H16N2O3/c1-6-7(11(15)16)4-9(12)10(14)8(6)5-13(2)3/h4,14H,5,12H2,1-3H3,(H,15,16)
InChIKeyFNZCRVJHSYXRFS-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.04
Rot. Bonds3

About 5-amino-3-[(dimethylamino)methyl]-4-hydroxy-2-methylbenzoic acid

5-amino-3-[(dimethylamino)methyl]-4-hydroxy-2-methylbenzoic acid (PubChem CID 84689127) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is 5-amino-3-[(dimethylamino)methyl]-4-hydroxy-2-methylbenzoic acid.

Molecular Properties

Compound Name5-amino-3-[(dimethylamino)methyl]-4-hydroxy-2-methylbenzoic acid
PubChem CID84689127
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name5-amino-3-[(dimethylamino)methyl]-4-hydroxy-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cc(N)c(O)c1CN(C)C
InChIInChI=1S/C11H16N2O3/c1-6-7(11(15)16)4-9(12)10(14)8(6)5-13(2)3/h4,14H,5,12H2,1-3H3,(H,15,16)
InChIKeyFNZCRVJHSYXRFS-UHFFFAOYSA-N
XLogP1.04
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(dimethylamino)methyl]-4-hydroxy-2-methylbenzoic acid?
The IUPAC name of 5-amino-3-[(dimethylamino)methyl]-4-hydroxy-2-methylbenzoic acid (CID 84689127) is 5-amino-3-[(dimethylamino)methyl]-4-hydroxy-2-methylbenzoic acid.
What is the SMILES notation for 5-amino-3-[(dimethylamino)methyl]-4-hydroxy-2-methylbenzoic acid?
The canonical SMILES for 5-amino-3-[(dimethylamino)methyl]-4-hydroxy-2-methylbenzoic acid is Cc1c(C(=O)O)cc(N)c(O)c1CN(C)C.
What is the InChIKey of 5-amino-3-[(dimethylamino)methyl]-4-hydroxy-2-methylbenzoic acid?
The InChIKey is FNZCRVJHSYXRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-6-7(11(15)16)4-9(12)10(14)8(6)5-13(2)3/h4,14H,5,12H2,1-3H3,(H,15,16).
What are the key properties of 5-amino-3-[(dimethylamino)methyl]-4-hydroxy-2-methylbenzoic acid?
5-amino-3-[(dimethylamino)methyl]-4-hydroxy-2-methylbenzoic acid has a molecular weight of 224.26 g/mol, XLogP of 1.04, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[(dimethylamino)methyl]-4-hydroxy-2-methylbenzoic acid is sourced from PubChem (CID 84689127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).