2-amino-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]benzoic acid

C15H25N3O2 — CID 104500469

IUPAC2-amino-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]benzoic acid
SMILESCC(C)CN(CCN(C)C)c1ccc(C(=O)O)c(N)c1
InChIInChI=1S/C15H25N3O2/c1-11(2)10-18(8-7-17(3)4)12-5-6-13(15(19)20)14(16)9-12/h5-6,9,11H,7-8,10,16H2,1-4H3,(H,19,20)
InChIKeyXUYGZVJUFFKYKI-UHFFFAOYSA-N
MW279.38 g/mol
LogP1.99
Rot. Bonds7

About 2-amino-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]benzoic acid

2-amino-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]benzoic acid (PubChem CID 104500469) has the molecular formula C15H25N3O2 and a molecular weight of 279.38 g/mol. Its IUPAC name is 2-amino-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]benzoic acid.

Molecular Properties

Compound Name2-amino-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]benzoic acid
PubChem CID104500469
Molecular FormulaC15H25N3O2
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC Name2-amino-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]benzoic acid
SMILESCC(C)CN(CCN(C)C)c1ccc(C(=O)O)c(N)c1
InChIInChI=1S/C15H25N3O2/c1-11(2)10-18(8-7-17(3)4)12-5-6-13(15(19)20)14(16)9-12/h5-6,9,11H,7-8,10,16H2,1-4H3,(H,19,20)
InChIKeyXUYGZVJUFFKYKI-UHFFFAOYSA-N
XLogP1.99
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-[3-(dimethylamino)propyl-ethylamino]benzoic acid
CID 102995966
2-amino-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]benzenesulfonamide
CID 79466499
1-[2-amino-4-[2-(dimethylamino)ethyl-propylamino]phenyl]ethanone
CID 104528702
2-bromo-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]-3-fluorobenzoic acid
CID 107540166
2-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]-6-methylpyridine-3-carboxylic acid
CID 62702018
2-amino-4-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]benzoic acid
CID 104500358
2-amino-4-[cyclopentyl(3-methylbutyl)amino]benzoic acid
CID 104500779
2-bromo-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]benzenecarboximidamide
CID 107279228
5-amino-2-[bis(2-methylpropyl)amino]benzoic acid
CID 61376744
2-bromo-4-[ethyl(2-methylpropyl)amino]benzoic acid
CID 107281883
2-amino-4-[[2-(methylamino)-2-oxoethyl]-propylamino]benzoic acid
CID 104500433
2-amino-4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]benzoic acid
CID 113419723

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]benzoic acid?
The IUPAC name of 2-amino-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]benzoic acid (CID 104500469) is 2-amino-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]benzoic acid.
What is the SMILES notation for 2-amino-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]benzoic acid?
The canonical SMILES for 2-amino-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]benzoic acid is CC(C)CN(CCN(C)C)c1ccc(C(=O)O)c(N)c1.
What is the InChIKey of 2-amino-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]benzoic acid?
The InChIKey is XUYGZVJUFFKYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2/c1-11(2)10-18(8-7-17(3)4)12-5-6-13(15(19)20)14(16)9-12/h5-6,9,11H,7-8,10,16H2,1-4H3,(H,19,20).
What are the key properties of 2-amino-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]benzoic acid?
2-amino-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]benzoic acid has a molecular weight of 279.38 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]benzoic acid is sourced from PubChem (CID 104500469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).