4-amino-3-[bis(2-methoxyethyl)amino]benzoic acid

C13H20N2O4 — CID 82785312

IUPAC4-amino-3-[bis(2-methoxyethyl)amino]benzoic acid
SMILESCOCCN(CCOC)c1cc(C(=O)O)ccc1N
InChIInChI=1S/C13H20N2O4/c1-18-7-5-15(6-8-19-2)12-9-10(13(16)17)3-4-11(12)14/h3-4,9H,5-8,14H2,1-2H3,(H,16,17)
InChIKeyTWKVCXPLKOIEPY-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.07
Rot. Bonds8

About 4-amino-3-[bis(2-methoxyethyl)amino]benzoic acid

4-amino-3-[bis(2-methoxyethyl)amino]benzoic acid (PubChem CID 82785312) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is 4-amino-3-[bis(2-methoxyethyl)amino]benzoic acid.

Molecular Properties

Compound Name4-amino-3-[bis(2-methoxyethyl)amino]benzoic acid
PubChem CID82785312
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name4-amino-3-[bis(2-methoxyethyl)amino]benzoic acid
SMILESCOCCN(CCOC)c1cc(C(=O)O)ccc1N
InChIInChI=1S/C13H20N2O4/c1-18-7-5-15(6-8-19-2)12-9-10(13(16)17)3-4-11(12)14/h3-4,9H,5-8,14H2,1-2H3,(H,16,17)
InChIKeyTWKVCXPLKOIEPY-UHFFFAOYSA-N
XLogP1.07
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-(dipropylamino)benzoic acid
CID 82791278
4-amino-3-[ethyl(2-methoxyethyl)amino]benzamide
CID 55190704
4-amino-3-[2-methoxyethyl(1-methoxypropan-2-yl)amino]benzoic acid
CID 82785491
4-amino-3-[bis(3-methylbutyl)amino]benzoic acid
CID 107870735
3-amino-4-[amino(2-methoxyethyl)amino]benzoic acid
CID 142893824
4-amino-3-[1-cyclopropylethyl(2-methoxyethyl)amino]benzoic acid
CID 82784856
4-amino-3-[2-methoxyethyl(2-methylpropyl)amino]-N-methylbenzamide
CID 63357003
4-[2-amino-5-[bis(2-methoxyethyl)amino]phenyl]benzoic acid
CID 18371335
4-amino-3-(dimethylamino)benzoic acid
CID 82785522
methyl 4-amino-3-[bis(2-hydroxyethyl)amino]benzoate
CID 82786040
4-amino-3-[ethyl(2,2,2-trifluoroethyl)amino]benzoic acid
CID 82785995
methyl 4-amino-3-(dibutylamino)benzoate
CID 82785041

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[bis(2-methoxyethyl)amino]benzoic acid?
The IUPAC name of 4-amino-3-[bis(2-methoxyethyl)amino]benzoic acid (CID 82785312) is 4-amino-3-[bis(2-methoxyethyl)amino]benzoic acid.
What is the SMILES notation for 4-amino-3-[bis(2-methoxyethyl)amino]benzoic acid?
The canonical SMILES for 4-amino-3-[bis(2-methoxyethyl)amino]benzoic acid is COCCN(CCOC)c1cc(C(=O)O)ccc1N.
What is the InChIKey of 4-amino-3-[bis(2-methoxyethyl)amino]benzoic acid?
The InChIKey is TWKVCXPLKOIEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-18-7-5-15(6-8-19-2)12-9-10(13(16)17)3-4-11(12)14/h3-4,9H,5-8,14H2,1-2H3,(H,16,17).
What are the key properties of 4-amino-3-[bis(2-methoxyethyl)amino]benzoic acid?
4-amino-3-[bis(2-methoxyethyl)amino]benzoic acid has a molecular weight of 268.31 g/mol, XLogP of 1.07, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[bis(2-methoxyethyl)amino]benzoic acid is sourced from PubChem (CID 82785312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).