2-amino-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]benzoic acid

C13H15N3O3 — CID 113419845

IUPAC2-amino-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]benzoic acid
SMILESCc1noc(C)c1CNc1ccc(C(=O)O)c(N)c1
InChIInChI=1S/C13H15N3O3/c1-7-11(8(2)19-16-7)6-15-9-3-4-10(13(17)18)12(14)5-9/h3-5,15H,6,14H2,1-2H3,(H,17,18)
InChIKeyRPWKRWBRBBMQMO-UHFFFAOYSA-N
MW261.28 g/mol
LogP2.18
Rot. Bonds4

About 2-amino-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]benzoic acid

2-amino-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]benzoic acid (PubChem CID 113419845) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 2-amino-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name2-amino-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]benzoic acid
PubChem CID113419845
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name2-amino-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]benzoic acid
SMILESCc1noc(C)c1CNc1ccc(C(=O)O)c(N)c1
InChIInChI=1S/C13H15N3O3/c1-7-11(8(2)19-16-7)6-15-9-3-4-10(13(17)18)12(14)5-9/h3-5,15H,6,14H2,1-2H3,(H,17,18)
InChIKeyRPWKRWBRBBMQMO-UHFFFAOYSA-N
XLogP2.18
TPSA101.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-2-nitrobenzoic acid
CID 79232708
2-amino-4-(1,2-oxazol-3-ylmethylamino)benzoic acid
CID 104500809
5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]benzene-1,3-dicarboxamide
CID 28781635
2-amino-4-(benzylamino)benzoic acid
CID 104500082
2-amino-4-[(4-fluoro-3,5-dimethylphenyl)methylamino]benzoic acid
CID 104500786
N-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-4-fluorophenyl]acetamide
CID 34067729
N-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-4-methylphenyl]acetamide
CID 43739641
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]pyridine-4-carboxylic acid
CID 79242317
2-amino-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-3-fluorobenzoic acid
CID 83207625
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-iodoaniline
CID 28879203
2-amino-4-[(2-chloro-6-methoxyphenyl)methylamino]benzoic acid
CID 103293324
3-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-fluorobenzene-1,3-diamine
CID 79225193

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]benzoic acid?
The IUPAC name of 2-amino-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]benzoic acid (CID 113419845) is 2-amino-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]benzoic acid.
What is the SMILES notation for 2-amino-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]benzoic acid?
The canonical SMILES for 2-amino-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]benzoic acid is Cc1noc(C)c1CNc1ccc(C(=O)O)c(N)c1.
What is the InChIKey of 2-amino-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]benzoic acid?
The InChIKey is RPWKRWBRBBMQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-7-11(8(2)19-16-7)6-15-9-3-4-10(13(17)18)12(14)5-9/h3-5,15H,6,14H2,1-2H3,(H,17,18).
What are the key properties of 2-amino-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]benzoic acid?
2-amino-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]benzoic acid has a molecular weight of 261.28 g/mol, XLogP of 2.18, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]benzoic acid is sourced from PubChem (CID 113419845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).