4-amino-3-[2-(dimethylamino)anilino]benzoic acid

C15H17N3O2 — CID 106760641

IUPAC4-amino-3-[2-(dimethylamino)anilino]benzoic acid
SMILESCN(C)c1ccccc1Nc1cc(C(=O)O)ccc1N
InChIInChI=1S/C15H17N3O2/c1-18(2)14-6-4-3-5-12(14)17-13-9-10(15(19)20)7-8-11(13)16/h3-9,17H,16H2,1-2H3,(H,19,20)
InChIKeyTUZKAJZCSIFJIX-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.78
Rot. Bonds4

About 4-amino-3-[2-(dimethylamino)anilino]benzoic acid

4-amino-3-[2-(dimethylamino)anilino]benzoic acid (PubChem CID 106760641) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is 4-amino-3-[2-(dimethylamino)anilino]benzoic acid.

Molecular Properties

Compound Name4-amino-3-[2-(dimethylamino)anilino]benzoic acid
PubChem CID106760641
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Name4-amino-3-[2-(dimethylamino)anilino]benzoic acid
SMILESCN(C)c1ccccc1Nc1cc(C(=O)O)ccc1N
InChIInChI=1S/C15H17N3O2/c1-18(2)14-6-4-3-5-12(14)17-13-9-10(15(19)20)7-8-11(13)16/h3-9,17H,16H2,1-2H3,(H,19,20)
InChIKeyTUZKAJZCSIFJIX-UHFFFAOYSA-N
XLogP2.78
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-(2-tert-butylanilino)benzoic acid
CID 82777051
[4-(2-aminoanilino)-3-(dimethylamino)phenyl]-phenylmethanone
CID 174393841
4-amino-3-(dimethylamino)benzoic acid
CID 82785522
4-[2-(dimethylamino)anilino]-3,5-difluorobenzoic acid
CID 106760102
4-[[2-(dimethylamino)phenyl]carbamoyl]benzoic acid
CID 106760608
3-[[2-(dimethylamino)phenyl]carbamoyl]benzoic acid
CID 106760605
4-amino-3-(2-bromoanilino)-N,N-dimethylbenzamide
CID 63360647
4-amino-3-(5-chloro-2-methylanilino)benzoic acid
CID 82790344
4-amino-3-(2-bromo-5-methylanilino)benzoic acid
CID 82796286
4-amino-3-(2,5-dichloro-4-methylanilino)benzoic acid
CID 104728053
4-amino-3-(2-cyanoanilino)-N,N-dimethylbenzamide
CID 63360601
1-N-[2-(dimethylamino)phenyl]-4-fluoro-5-methylbenzene-1,2-diamine
CID 106759459

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[2-(dimethylamino)anilino]benzoic acid?
The IUPAC name of 4-amino-3-[2-(dimethylamino)anilino]benzoic acid (CID 106760641) is 4-amino-3-[2-(dimethylamino)anilino]benzoic acid.
What is the SMILES notation for 4-amino-3-[2-(dimethylamino)anilino]benzoic acid?
The canonical SMILES for 4-amino-3-[2-(dimethylamino)anilino]benzoic acid is CN(C)c1ccccc1Nc1cc(C(=O)O)ccc1N.
What is the InChIKey of 4-amino-3-[2-(dimethylamino)anilino]benzoic acid?
The InChIKey is TUZKAJZCSIFJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-18(2)14-6-4-3-5-12(14)17-13-9-10(15(19)20)7-8-11(13)16/h3-9,17H,16H2,1-2H3,(H,19,20).
What are the key properties of 4-amino-3-[2-(dimethylamino)anilino]benzoic acid?
4-amino-3-[2-(dimethylamino)anilino]benzoic acid has a molecular weight of 271.32 g/mol, XLogP of 2.78, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[2-(dimethylamino)anilino]benzoic acid is sourced from PubChem (CID 106760641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).