4-amino-2-(2,3-dihydroxypropyl)benzoic acid;4-amino-2-(2,3-dihydroxypropyl)-3-ethylbenzoic acid

C22H30N2O8 — CID 68867194

IUPAC4-amino-2-(2,3-dihydroxypropyl)benzoic acid;4-amino-2-(2,3-dihydroxypropyl)-3-ethylbenzoic acid
SMILESCCc1c(N)ccc(C(=O)O)c1CC(O)CO.Nc1ccc(C(=O)O)c(CC(O)CO)c1
InChIInChI=1S/C12H17NO4.C10H13NO4/c1-2-8-10(5-7(15)6-14)9(12(16)17)3-4-11(8)13;11-7-1-2-9(10(14)15)6(3-7)4-8(13)5-12/h3-4,7,14-15H,2,5-6,13H2,1H3,(H,16,17);1-3,8,12-13H,4-5,11H2,(H,14,15)
InChIKeyGEOUCNYFHPINKP-UHFFFAOYSA-N
MW450.49 g/mol
LogP0.29
Rot. Bonds9

About 4-amino-2-(2,3-dihydroxypropyl)benzoic acid;4-amino-2-(2,3-dihydroxypropyl)-3-ethylbenzoic acid

4-amino-2-(2,3-dihydroxypropyl)benzoic acid;4-amino-2-(2,3-dihydroxypropyl)-3-ethylbenzoic acid (PubChem CID 68867194) has the molecular formula C22H30N2O8 and a molecular weight of 450.49 g/mol. Its IUPAC name is 4-amino-2-(2,3-dihydroxypropyl)benzoic acid;4-amino-2-(2,3-dihydroxypropyl)-3-ethylbenzoic acid.

Molecular Properties

Compound Name4-amino-2-(2,3-dihydroxypropyl)benzoic acid;4-amino-2-(2,3-dihydroxypropyl)-3-ethylbenzoic acid
PubChem CID68867194
Molecular FormulaC22H30N2O8
Molecular Weight450.49 g/mol
Exact Mass450.20
IUPAC Name4-amino-2-(2,3-dihydroxypropyl)benzoic acid;4-amino-2-(2,3-dihydroxypropyl)-3-ethylbenzoic acid
SMILESCCc1c(N)ccc(C(=O)O)c1CC(O)CO.Nc1ccc(C(=O)O)c(CC(O)CO)c1
InChIInChI=1S/C12H17NO4.C10H13NO4/c1-2-8-10(5-7(15)6-14)9(12(16)17)3-4-11(8)13;11-7-1-2-9(10(14)15)6(3-7)4-8(13)5-12/h3-4,7,14-15H,2,5-6,13H2,1H3,(H,16,17);1-3,8,12-13H,4-5,11H2,(H,14,15)
InChIKeyGEOUCNYFHPINKP-UHFFFAOYSA-N
XLogP0.29
TPSA207.56 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.49
LogP ≤ 50.29
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-(2,3-dihydroxypropyl)benzoic acid;tridecanedioic acid
CID 174562395
4-amino-2-(chloromethyl)benzoic acid
CID 18504952
3-amino-2-ethylbenzoic acid
CID 18185344
4-amino-2-(2,3-dihydroxypropanoyl)benzoic acid
CID 22446557
4-amino-2-hexadecylbenzoic acid
CID 167455079
(E)-but-2-enedioic acid;2,3,4-triethylaniline
CID 146567477
2,3-diethyl-4-hydroxybenzoic acid
CID 66720477
2-(2,3-dihydroxypropyl)benzamide
CID 163691147
4-amino-3-(hydroxymethyl)-2-methylbenzoic acid
CID 70595646
4-amino-2-(1-aminopropyl)benzoic acid
CID 130001366
3,7-bis(4-amino-2-ethylphenyl)nona-3,6-dien-5-one
CID 70521379
4-amino-2-(2-phenylethyl)benzoic acid
CID 66690543

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(2,3-dihydroxypropyl)benzoic acid;4-amino-2-(2,3-dihydroxypropyl)-3-ethylbenzoic acid?
The IUPAC name of 4-amino-2-(2,3-dihydroxypropyl)benzoic acid;4-amino-2-(2,3-dihydroxypropyl)-3-ethylbenzoic acid (CID 68867194) is 4-amino-2-(2,3-dihydroxypropyl)benzoic acid;4-amino-2-(2,3-dihydroxypropyl)-3-ethylbenzoic acid.
What is the SMILES notation for 4-amino-2-(2,3-dihydroxypropyl)benzoic acid;4-amino-2-(2,3-dihydroxypropyl)-3-ethylbenzoic acid?
The canonical SMILES for 4-amino-2-(2,3-dihydroxypropyl)benzoic acid;4-amino-2-(2,3-dihydroxypropyl)-3-ethylbenzoic acid is CCc1c(N)ccc(C(=O)O)c1CC(O)CO.Nc1ccc(C(=O)O)c(CC(O)CO)c1.
What is the InChIKey of 4-amino-2-(2,3-dihydroxypropyl)benzoic acid;4-amino-2-(2,3-dihydroxypropyl)-3-ethylbenzoic acid?
The InChIKey is GEOUCNYFHPINKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4.C10H13NO4/c1-2-8-10(5-7(15)6-14)9(12(16)17)3-4-11(8)13;11-7-1-2-9(10(14)15)6(3-7)4-8(13)5-12/h3-4,7,14-15H,2,5-6,13H2,1H3,(H,16,17);1-3,8,12-13H,4-5,11H2,(H,14,15).
What are the key properties of 4-amino-2-(2,3-dihydroxypropyl)benzoic acid;4-amino-2-(2,3-dihydroxypropyl)-3-ethylbenzoic acid?
4-amino-2-(2,3-dihydroxypropyl)benzoic acid;4-amino-2-(2,3-dihydroxypropyl)-3-ethylbenzoic acid has a molecular weight of 450.49 g/mol, XLogP of 0.29, 9 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(2,3-dihydroxypropyl)benzoic acid;4-amino-2-(2,3-dihydroxypropyl)-3-ethylbenzoic acid is sourced from PubChem (CID 68867194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).