2-amino-3-[1-hydroxypropan-2-yl(methyl)amino]benzoic acid

C11H16N2O3 — CID 104553690

IUPAC2-amino-3-[1-hydroxypropan-2-yl(methyl)amino]benzoic acid
SMILESCC(CO)N(C)c1cccc(C(=O)O)c1N
InChIInChI=1S/C11H16N2O3/c1-7(6-14)13(2)9-5-3-4-8(10(9)12)11(15)16/h3-5,7,14H,6,12H2,1-2H3,(H,15,16)
InChIKeyGYZSFPLEGDSWHQ-UHFFFAOYSA-N
MW224.26 g/mol
LogP0.78
Rot. Bonds4

About 2-amino-3-[1-hydroxypropan-2-yl(methyl)amino]benzoic acid

2-amino-3-[1-hydroxypropan-2-yl(methyl)amino]benzoic acid (PubChem CID 104553690) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is 2-amino-3-[1-hydroxypropan-2-yl(methyl)amino]benzoic acid.

Molecular Properties

Compound Name2-amino-3-[1-hydroxypropan-2-yl(methyl)amino]benzoic acid
PubChem CID104553690
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name2-amino-3-[1-hydroxypropan-2-yl(methyl)amino]benzoic acid
SMILESCC(CO)N(C)c1cccc(C(=O)O)c1N
InChIInChI=1S/C11H16N2O3/c1-7(6-14)13(2)9-5-3-4-8(10(9)12)11(15)16/h3-5,7,14H,6,12H2,1-2H3,(H,15,16)
InChIKeyGYZSFPLEGDSWHQ-UHFFFAOYSA-N
XLogP0.78
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-[1-cyanopropan-2-yl(methyl)amino]benzoic acid
CID 115546069
2-amino-3-[methyl(1-methylsulfanylbutan-2-yl)amino]benzoic acid
CID 112663509
2-(2-amino-3-methoxy-N-methylanilino)propan-1-ol
CID 104551156
2-amino-3-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoic acid
CID 115545429
2-amino-3-[5-hydroxypentyl(methyl)amino]benzoic acid
CID 107203240
2-amino-3-(pentan-2-ylamino)benzoic acid
CID 115544247
2-amino-3-[cyclohexyl(methyl)amino]benzoic acid
CID 113332437
2-[1-hydroxypropan-2-yl(methyl)carbamoyl]benzoic acid
CID 50877497
3-amino-2-[butan-2-yl(methyl)amino]benzoic acid
CID 112578036
2-amino-3-[1-(dimethylamino)propan-2-ylamino]benzoic acid
CID 82950414
2-amino-3-(2-methylpropylsulfanyl)benzoic acid
CID 115547492
2-amino-3-[3-methoxypropyl(methyl)amino]benzoic acid
CID 115545998

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[1-hydroxypropan-2-yl(methyl)amino]benzoic acid?
The IUPAC name of 2-amino-3-[1-hydroxypropan-2-yl(methyl)amino]benzoic acid (CID 104553690) is 2-amino-3-[1-hydroxypropan-2-yl(methyl)amino]benzoic acid.
What is the SMILES notation for 2-amino-3-[1-hydroxypropan-2-yl(methyl)amino]benzoic acid?
The canonical SMILES for 2-amino-3-[1-hydroxypropan-2-yl(methyl)amino]benzoic acid is CC(CO)N(C)c1cccc(C(=O)O)c1N.
What is the InChIKey of 2-amino-3-[1-hydroxypropan-2-yl(methyl)amino]benzoic acid?
The InChIKey is GYZSFPLEGDSWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-7(6-14)13(2)9-5-3-4-8(10(9)12)11(15)16/h3-5,7,14H,6,12H2,1-2H3,(H,15,16).
What are the key properties of 2-amino-3-[1-hydroxypropan-2-yl(methyl)amino]benzoic acid?
2-amino-3-[1-hydroxypropan-2-yl(methyl)amino]benzoic acid has a molecular weight of 224.26 g/mol, XLogP of 0.78, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[1-hydroxypropan-2-yl(methyl)amino]benzoic acid is sourced from PubChem (CID 104553690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).