5-amino-2-[methyl-(2-methyloxolan-3-yl)amino]benzoic acid

C13H18N2O3 — CID 82749270

IUPAC5-amino-2-[methyl-(2-methyloxolan-3-yl)amino]benzoic acid
SMILESCC1OCCC1N(C)c1ccc(N)cc1C(=O)O
InChIInChI=1S/C13H18N2O3/c1-8-11(5-6-18-8)15(2)12-4-3-9(14)7-10(12)13(16)17/h3-4,7-8,11H,5-6,14H2,1-2H3,(H,16,17)
InChIKeySYKYRXMQWONVID-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.58
Rot. Bonds3

About 5-amino-2-[methyl-(2-methyloxolan-3-yl)amino]benzoic acid

5-amino-2-[methyl-(2-methyloxolan-3-yl)amino]benzoic acid (PubChem CID 82749270) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 5-amino-2-[methyl-(2-methyloxolan-3-yl)amino]benzoic acid.

Molecular Properties

Compound Name5-amino-2-[methyl-(2-methyloxolan-3-yl)amino]benzoic acid
PubChem CID82749270
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name5-amino-2-[methyl-(2-methyloxolan-3-yl)amino]benzoic acid
SMILESCC1OCCC1N(C)c1ccc(N)cc1C(=O)O
InChIInChI=1S/C13H18N2O3/c1-8-11(5-6-18-8)15(2)12-4-3-9(14)7-10(12)13(16)17/h3-4,7-8,11H,5-6,14H2,1-2H3,(H,16,17)
InChIKeySYKYRXMQWONVID-UHFFFAOYSA-N
XLogP1.58
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.58
H-Bond Donors ≤ 52
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 5-amino-2-[methyl-(2-methyloxolan-3-yl)amino]benzoic acid?
The IUPAC name of 5-amino-2-[methyl-(2-methyloxolan-3-yl)amino]benzoic acid (CID 82749270) is 5-amino-2-[methyl-(2-methyloxolan-3-yl)amino]benzoic acid.
What is the SMILES notation for 5-amino-2-[methyl-(2-methyloxolan-3-yl)amino]benzoic acid?
The canonical SMILES for 5-amino-2-[methyl-(2-methyloxolan-3-yl)amino]benzoic acid is CC1OCCC1N(C)c1ccc(N)cc1C(=O)O.
What is the InChIKey of 5-amino-2-[methyl-(2-methyloxolan-3-yl)amino]benzoic acid?
The InChIKey is SYKYRXMQWONVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-8-11(5-6-18-8)15(2)12-4-3-9(14)7-10(12)13(16)17/h3-4,7-8,11H,5-6,14H2,1-2H3,(H,16,17).
What are the key properties of 5-amino-2-[methyl-(2-methyloxolan-3-yl)amino]benzoic acid?
5-amino-2-[methyl-(2-methyloxolan-3-yl)amino]benzoic acid has a molecular weight of 250.30 g/mol, XLogP of 1.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[methyl-(2-methyloxolan-3-yl)amino]benzoic acid is sourced from PubChem (CID 82749270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).