2-amino-4-[(1-methylpiperidin-3-yl)amino]benzoic acid

C13H19N3O2 — CID 104500309

IUPAC2-amino-4-[(1-methylpiperidin-3-yl)amino]benzoic acid
SMILESCN1CCCC(Nc2ccc(C(=O)O)c(N)c2)C1
InChIInChI=1S/C13H19N3O2/c1-16-6-2-3-10(8-16)15-9-4-5-11(13(17)18)12(14)7-9/h4-5,7,10,15H,2-3,6,8,14H2,1H3,(H,17,18)
InChIKeyKYHIPNVVMDLSIH-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.47
Rot. Bonds3

About 2-amino-4-[(1-methylpiperidin-3-yl)amino]benzoic acid

2-amino-4-[(1-methylpiperidin-3-yl)amino]benzoic acid (PubChem CID 104500309) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 2-amino-4-[(1-methylpiperidin-3-yl)amino]benzoic acid.

Molecular Properties

Compound Name2-amino-4-[(1-methylpiperidin-3-yl)amino]benzoic acid
PubChem CID104500309
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name2-amino-4-[(1-methylpiperidin-3-yl)amino]benzoic acid
SMILESCN1CCCC(Nc2ccc(C(=O)O)c(N)c2)C1
InChIInChI=1S/C13H19N3O2/c1-16-6-2-3-10(8-16)15-9-4-5-11(13(17)18)12(14)7-9/h4-5,7,10,15H,2-3,6,8,14H2,1H3,(H,17,18)
InChIKeyKYHIPNVVMDLSIH-UHFFFAOYSA-N
XLogP1.47
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.47
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

2-fluoro-4-[(1-methylpiperidin-3-yl)amino]benzoic acid
CID 113319762
4-methyl-1-N-(1-methylpiperidin-3-yl)benzene-1,3-diamine
CID 62911293
2-chloro-4-[(1-methylpiperidin-3-yl)amino]benzenecarbothioamide
CID 55154328
2-hydroxy-4-[(1-methylpiperidin-3-yl)carbamoylamino]benzoic acid
CID 61223257
2-amino-4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzoic acid
CID 113419764
2-amino-5-(cyclooctylamino)benzoic acid
CID 60989029
ethyl 2-amino-5-[(1-methylpyrrolidin-3-yl)amino]benzoate
CID 61465111
2-amino-4-[(2-propan-2-ylcyclohexyl)amino]benzoic acid
CID 104500830
5-amino-2-[(1-methylpiperidin-3-yl)amino]pyridine-4-carboxamide
CID 114090149
3-amino-N-methyl-4-[(1-methylpiperidin-3-yl)amino]benzamide
CID 82988709
4-[(1-methylpyrrolidin-3-yl)amino]pyridine-2-carboxylic acid
CID 61465381
1-methyl-N-(3-methyl-4-nitrophenyl)piperidin-3-amine
CID 61211811

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(1-methylpiperidin-3-yl)amino]benzoic acid?
The IUPAC name of 2-amino-4-[(1-methylpiperidin-3-yl)amino]benzoic acid (CID 104500309) is 2-amino-4-[(1-methylpiperidin-3-yl)amino]benzoic acid.
What is the SMILES notation for 2-amino-4-[(1-methylpiperidin-3-yl)amino]benzoic acid?
The canonical SMILES for 2-amino-4-[(1-methylpiperidin-3-yl)amino]benzoic acid is CN1CCCC(Nc2ccc(C(=O)O)c(N)c2)C1.
What is the InChIKey of 2-amino-4-[(1-methylpiperidin-3-yl)amino]benzoic acid?
The InChIKey is KYHIPNVVMDLSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-16-6-2-3-10(8-16)15-9-4-5-11(13(17)18)12(14)7-9/h4-5,7,10,15H,2-3,6,8,14H2,1H3,(H,17,18).
What are the key properties of 2-amino-4-[(1-methylpiperidin-3-yl)amino]benzoic acid?
2-amino-4-[(1-methylpiperidin-3-yl)amino]benzoic acid has a molecular weight of 249.31 g/mol, XLogP of 1.47, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(1-methylpiperidin-3-yl)amino]benzoic acid is sourced from PubChem (CID 104500309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).