2-amino-5-(4-hydroxy-3-methylpiperidin-1-yl)-3-methylbenzoic acid

C14H20N2O3 — CID 114677791

IUPAC2-amino-5-(4-hydroxy-3-methylpiperidin-1-yl)-3-methylbenzoic acid
SMILESCc1cc(N2CCC(O)C(C)C2)cc(C(=O)O)c1N
InChIInChI=1S/C14H20N2O3/c1-8-5-10(6-11(13(8)15)14(18)19)16-4-3-12(17)9(2)7-16/h5-6,9,12,17H,3-4,7,15H2,1-2H3,(H,18,19)
InChIKeyNJKOVQMXJLVUGA-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.48
Rot. Bonds2

About 2-amino-5-(4-hydroxy-3-methylpiperidin-1-yl)-3-methylbenzoic acid

2-amino-5-(4-hydroxy-3-methylpiperidin-1-yl)-3-methylbenzoic acid (PubChem CID 114677791) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 2-amino-5-(4-hydroxy-3-methylpiperidin-1-yl)-3-methylbenzoic acid.

Molecular Properties

Compound Name2-amino-5-(4-hydroxy-3-methylpiperidin-1-yl)-3-methylbenzoic acid
PubChem CID114677791
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name2-amino-5-(4-hydroxy-3-methylpiperidin-1-yl)-3-methylbenzoic acid
SMILESCc1cc(N2CCC(O)C(C)C2)cc(C(=O)O)c1N
InChIInChI=1S/C14H20N2O3/c1-8-5-10(6-11(13(8)15)14(18)19)16-4-3-12(17)9(2)7-16/h5-6,9,12,17H,3-4,7,15H2,1-2H3,(H,18,19)
InChIKeyNJKOVQMXJLVUGA-UHFFFAOYSA-N
XLogP1.48
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(4-hydroxy-3-methylpiperidin-1-yl)-3-methylbenzoic acid?
The IUPAC name of 2-amino-5-(4-hydroxy-3-methylpiperidin-1-yl)-3-methylbenzoic acid (CID 114677791) is 2-amino-5-(4-hydroxy-3-methylpiperidin-1-yl)-3-methylbenzoic acid.
What is the SMILES notation for 2-amino-5-(4-hydroxy-3-methylpiperidin-1-yl)-3-methylbenzoic acid?
The canonical SMILES for 2-amino-5-(4-hydroxy-3-methylpiperidin-1-yl)-3-methylbenzoic acid is Cc1cc(N2CCC(O)C(C)C2)cc(C(=O)O)c1N.
What is the InChIKey of 2-amino-5-(4-hydroxy-3-methylpiperidin-1-yl)-3-methylbenzoic acid?
The InChIKey is NJKOVQMXJLVUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-8-5-10(6-11(13(8)15)14(18)19)16-4-3-12(17)9(2)7-16/h5-6,9,12,17H,3-4,7,15H2,1-2H3,(H,18,19).
What are the key properties of 2-amino-5-(4-hydroxy-3-methylpiperidin-1-yl)-3-methylbenzoic acid?
2-amino-5-(4-hydroxy-3-methylpiperidin-1-yl)-3-methylbenzoic acid has a molecular weight of 264.32 g/mol, XLogP of 1.48, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(4-hydroxy-3-methylpiperidin-1-yl)-3-methylbenzoic acid is sourced from PubChem (CID 114677791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).