4-[3-(methylamino)propylamino]benzoic acid

C11H16N2O2 — CID 62232372

IUPAC4-[3-(methylamino)propylamino]benzoic acid
SMILESCNCCCNc1ccc(C(=O)O)cc1
InChIInChI=1S/C11H16N2O2/c1-12-7-2-8-13-10-5-3-9(4-6-10)11(14)15/h3-6,12-13H,2,7-8H2,1H3,(H,14,15)
InChIKeyAYBJTFIFVJNGRX-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.41
Rot. Bonds6

About 4-[3-(methylamino)propylamino]benzoic acid

4-[3-(methylamino)propylamino]benzoic acid (PubChem CID 62232372) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is 4-[3-(methylamino)propylamino]benzoic acid.

Molecular Properties

Compound Name4-[3-(methylamino)propylamino]benzoic acid
PubChem CID62232372
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Name4-[3-(methylamino)propylamino]benzoic acid
SMILESCNCCCNc1ccc(C(=O)O)cc1
InChIInChI=1S/C11H16N2O2/c1-12-7-2-8-13-10-5-3-9(4-6-10)11(14)15/h3-6,12-13H,2,7-8H2,1H3,(H,14,15)
InChIKeyAYBJTFIFVJNGRX-UHFFFAOYSA-N
XLogP1.41
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-methylpentylamino)benzoic acid
CID 63003341
4-(12-methyltridecylamino)benzoic acid
CID 21057297
4-(4-methoxybutylamino)benzoic acid
CID 62232205
4-[8-(4-chloroanilino)octylamino]benzoic acid
CID 57083445
4-[3-(4-tert-butylanilino)propoxy]benzoic acid
CID 14882817
4-(13,13,13-trifluorotridecylamino)benzoic acid
CID 20549414
4-(9,9,9-trifluorononylamino)benzoic acid
CID 20549402
4-(2-acetamidoethylamino)benzoic acid
CID 62231212
4-[[3-(methylamino)propylamino]methyl]benzoic acid;dihydrochloride
CID 17159605
4-(10-phenyldecylamino)benzoic acid
CID 13079660
sodium;hydride;4-[(6-methoxy-6-oxohexyl)amino]benzoic acid
CID 173439901
4-[[(E)-tetradec-4-enyl]amino]benzoic acid
CID 23334187

Frequently Asked Questions

What is the IUPAC name of 4-[3-(methylamino)propylamino]benzoic acid?
The IUPAC name of 4-[3-(methylamino)propylamino]benzoic acid (CID 62232372) is 4-[3-(methylamino)propylamino]benzoic acid.
What is the SMILES notation for 4-[3-(methylamino)propylamino]benzoic acid?
The canonical SMILES for 4-[3-(methylamino)propylamino]benzoic acid is CNCCCNc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[3-(methylamino)propylamino]benzoic acid?
The InChIKey is AYBJTFIFVJNGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2/c1-12-7-2-8-13-10-5-3-9(4-6-10)11(14)15/h3-6,12-13H,2,7-8H2,1H3,(H,14,15).
What are the key properties of 4-[3-(methylamino)propylamino]benzoic acid?
4-[3-(methylamino)propylamino]benzoic acid has a molecular weight of 208.26 g/mol, XLogP of 1.41, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(methylamino)propylamino]benzoic acid is sourced from PubChem (CID 62232372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).