2-amino-5-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-methylbenzoic acid

C13H20N2O3 — CID 115358128

IUPAC2-amino-5-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-methylbenzoic acid
SMILESCc1cc(NCC(C)(C)CO)cc(C(=O)O)c1N
InChIInChI=1S/C13H20N2O3/c1-8-4-9(15-6-13(2,3)7-16)5-10(11(8)14)12(17)18/h4-5,15-16H,6-7,14H2,1-3H3,(H,17,18)
InChIKeyYWNKQHZNOZMLIU-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.71
Rot. Bonds5

About 2-amino-5-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-methylbenzoic acid

2-amino-5-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-methylbenzoic acid (PubChem CID 115358128) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-amino-5-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-methylbenzoic acid.

Molecular Properties

Compound Name2-amino-5-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-methylbenzoic acid
PubChem CID115358128
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name2-amino-5-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-methylbenzoic acid
SMILESCc1cc(NCC(C)(C)CO)cc(C(=O)O)c1N
InChIInChI=1S/C13H20N2O3/c1-8-4-9(15-6-13(2,3)7-16)5-10(11(8)14)12(17)18/h4-5,15-16H,6-7,14H2,1-3H3,(H,17,18)
InChIKeyYWNKQHZNOZMLIU-UHFFFAOYSA-N
XLogP1.71
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-hydroxy-2,2-dimethylpropyl)amino]-2-methylbenzoic acid
CID 115363246
2-amino-3-methyl-5-(2,3,3-trimethylbutylamino)benzoic acid
CID 83143214
2-amino-5-[(4-ethylphenyl)methylamino]-3-methylbenzoic acid
CID 106899340
2-amino-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 80688637
3-(4-bromo-3,5-dimethylanilino)-2,2-dimethylpropan-1-ol
CID 107571895
2-amino-3-methyl-5-[(1-methylcyclobutyl)methylamino]benzoic acid
CID 114107353
2-amino-5-[(2,2-dimethylcyclopropyl)methylamino]-3-methylbenzoic acid
CID 114107443
2-amino-3-methyl-5-[(4-methyl-3-pyridinyl)methylamino]benzoic acid
CID 114954612
2-amino-5-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]-3-methylbenzoic acid
CID 106099714
3-(3-amino-4-methylanilino)-2,2-dimethylpropan-1-ol
CID 115358124
2-amino-5-[2-(cyclopenten-1-yl)ethylamino]-3-methylbenzoic acid
CID 106166435
methyl 2-amino-5-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-3-methylbenzoate
CID 106250848

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-methylbenzoic acid?
The IUPAC name of 2-amino-5-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-methylbenzoic acid (CID 115358128) is 2-amino-5-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-methylbenzoic acid.
What is the SMILES notation for 2-amino-5-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-methylbenzoic acid?
The canonical SMILES for 2-amino-5-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-methylbenzoic acid is Cc1cc(NCC(C)(C)CO)cc(C(=O)O)c1N.
What is the InChIKey of 2-amino-5-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-methylbenzoic acid?
The InChIKey is YWNKQHZNOZMLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-8-4-9(15-6-13(2,3)7-16)5-10(11(8)14)12(17)18/h4-5,15-16H,6-7,14H2,1-3H3,(H,17,18).
What are the key properties of 2-amino-5-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-methylbenzoic acid?
2-amino-5-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-methylbenzoic acid has a molecular weight of 252.31 g/mol, XLogP of 1.71, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-methylbenzoic acid is sourced from PubChem (CID 115358128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).