2-amino-5-[3-(dimethylamino)-3-oxopropoxy]-4-methoxybenzoic acid

C13H18N2O5 — CID 60961608

IUPAC2-amino-5-[3-(dimethylamino)-3-oxopropoxy]-4-methoxybenzoic acid
SMILESCOc1cc(N)c(C(=O)O)cc1OCCC(=O)N(C)C
InChIInChI=1S/C13H18N2O5/c1-15(2)12(16)4-5-20-11-6-8(13(17)18)9(14)7-10(11)19-3/h6-7H,4-5,14H2,1-3H3,(H,17,18)
InChIKeyCJRBFTADLZMGLI-UHFFFAOYSA-N
MW282.30 g/mol
LogP0.83
Rot. Bonds6

About 2-amino-5-[3-(dimethylamino)-3-oxopropoxy]-4-methoxybenzoic acid

2-amino-5-[3-(dimethylamino)-3-oxopropoxy]-4-methoxybenzoic acid (PubChem CID 60961608) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is 2-amino-5-[3-(dimethylamino)-3-oxopropoxy]-4-methoxybenzoic acid.

Molecular Properties

Compound Name2-amino-5-[3-(dimethylamino)-3-oxopropoxy]-4-methoxybenzoic acid
PubChem CID60961608
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name2-amino-5-[3-(dimethylamino)-3-oxopropoxy]-4-methoxybenzoic acid
SMILESCOc1cc(N)c(C(=O)O)cc1OCCC(=O)N(C)C
InChIInChI=1S/C13H18N2O5/c1-15(2)12(16)4-5-20-11-6-8(13(17)18)9(14)7-10(11)19-3/h6-7H,4-5,14H2,1-3H3,(H,17,18)
InChIKeyCJRBFTADLZMGLI-UHFFFAOYSA-N
XLogP0.83
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-amino-5-[3-(dimethylamino)-3-oxopropoxy]-4-methoxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-4-methoxy-5-pentoxybenzoic acid
CID 43380063
2-amino-4-methoxy-5-[2-(3-methylbutoxy)ethoxy]benzoic acid
CID 61484296
2-amino-5-methoxy-4-(3-pyrrolidin-1-ylpropoxy)benzoic acid
CID 130345860
2-amino-5-(2,2-difluoroethoxy)-4-methoxybenzoic acid
CID 54939430
2-amino-4-methoxy-5-(2,2,2-trifluoroethoxy)benzoic acid
CID 43380092
2-amino-4-[5-(3-amino-4-carboxybenzene-6-id-1-yl)oxypentoxy]-5-methoxybenzoic acid;uranium
CID 163991939
1-[2-amino-5-methoxy-4-(2-methoxyethoxy)phenyl]ethanone
CID 10823895
2-amino-4-(cyclopropylmethoxy)-5-methoxybenzoic acid
CID 84798459
5-bromo-2-[3-(dimethylamino)-3-oxopropoxy]benzoic acid
CID 54879103
methyl 2-amino-5-methoxy-4-(2-methoxyethoxy)benzoate
CID 66876535
2-amino-4,5-dihydroxybenzoic acid;2-amino-4,5-dimethoxybenzoic acid
CID 159164706
ethyl 2-amino-4-(3-chloropropoxy)-5-methoxybenzoate
CID 23033019

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[3-(dimethylamino)-3-oxopropoxy]-4-methoxybenzoic acid?
The IUPAC name of 2-amino-5-[3-(dimethylamino)-3-oxopropoxy]-4-methoxybenzoic acid (CID 60961608) is 2-amino-5-[3-(dimethylamino)-3-oxopropoxy]-4-methoxybenzoic acid.
What is the SMILES notation for 2-amino-5-[3-(dimethylamino)-3-oxopropoxy]-4-methoxybenzoic acid?
The canonical SMILES for 2-amino-5-[3-(dimethylamino)-3-oxopropoxy]-4-methoxybenzoic acid is COc1cc(N)c(C(=O)O)cc1OCCC(=O)N(C)C.
What is the InChIKey of 2-amino-5-[3-(dimethylamino)-3-oxopropoxy]-4-methoxybenzoic acid?
The InChIKey is CJRBFTADLZMGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-15(2)12(16)4-5-20-11-6-8(13(17)18)9(14)7-10(11)19-3/h6-7H,4-5,14H2,1-3H3,(H,17,18).
What are the key properties of 2-amino-5-[3-(dimethylamino)-3-oxopropoxy]-4-methoxybenzoic acid?
2-amino-5-[3-(dimethylamino)-3-oxopropoxy]-4-methoxybenzoic acid has a molecular weight of 282.30 g/mol, XLogP of 0.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[3-(dimethylamino)-3-oxopropoxy]-4-methoxybenzoic acid is sourced from PubChem (CID 60961608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).