4-[3-(dimethylamino)propyl-methylamino]benzoic acid

C13H20N2O2 — CID 63695251

IUPAC4-[3-(dimethylamino)propyl-methylamino]benzoic acid
SMILESCN(C)CCCN(C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C13H20N2O2/c1-14(2)9-4-10-15(3)12-7-5-11(6-8-12)13(16)17/h5-8H,4,9-10H2,1-3H3,(H,16,17)
InChIKeyNXPBQVYFIUICQJ-UHFFFAOYSA-N
MW236.31 g/mol
LogP1.77
Rot. Bonds6

About 4-[3-(dimethylamino)propyl-methylamino]benzoic acid

4-[3-(dimethylamino)propyl-methylamino]benzoic acid (PubChem CID 63695251) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 4-[3-(dimethylamino)propyl-methylamino]benzoic acid.

Molecular Properties

Compound Name4-[3-(dimethylamino)propyl-methylamino]benzoic acid
PubChem CID63695251
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name4-[3-(dimethylamino)propyl-methylamino]benzoic acid
SMILESCN(C)CCCN(C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C13H20N2O2/c1-14(2)9-4-10-15(3)12-7-5-11(6-8-12)13(16)17/h5-8H,4,9-10H2,1-3H3,(H,16,17)
InChIKeyNXPBQVYFIUICQJ-UHFFFAOYSA-N
XLogP1.77
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-(dimethylamino)propyl-methylamino]-2-(trifluoromethyl)benzoic acid
CID 63726558
4-[3-(4-bromo-N-methylanilino)propoxy]benzoic acid
CID 14882909
4-[3-(dimethylamino)propyl-methylamino]benzenecarboximidamide
CID 63693855
4-[2-[2-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]benzoic acid
CID 176755063
4-[2-cyclohexylethyl(methyl)amino]benzoic acid
CID 58347543
4-[3-(dimethylamino)propyl-ethylsulfamoyl]benzoic acid
CID 102991760
4-[3-(dimethylamino)propylcarbamoyl]benzoic acid;hydrochloride
CID 163333032
4-[3-(dimethylamino)propylsulfinyl]benzoic acid
CID 114526375
2-(dimethylamino)ethyl 4-[butyl(methyl)amino]benzoate
CID 134843847
CID 69397190
CID 69397190
4-(dimethylamino)benzoic acid;hydrochloride
CID 67236590
benzoic acid;bis(N,N-dimethyldodecan-1-amine);hydrochloride
CID 175115715

Frequently Asked Questions

What is the IUPAC name of 4-[3-(dimethylamino)propyl-methylamino]benzoic acid?
The IUPAC name of 4-[3-(dimethylamino)propyl-methylamino]benzoic acid (CID 63695251) is 4-[3-(dimethylamino)propyl-methylamino]benzoic acid.
What is the SMILES notation for 4-[3-(dimethylamino)propyl-methylamino]benzoic acid?
The canonical SMILES for 4-[3-(dimethylamino)propyl-methylamino]benzoic acid is CN(C)CCCN(C)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[3-(dimethylamino)propyl-methylamino]benzoic acid?
The InChIKey is NXPBQVYFIUICQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-14(2)9-4-10-15(3)12-7-5-11(6-8-12)13(16)17/h5-8H,4,9-10H2,1-3H3,(H,16,17).
What are the key properties of 4-[3-(dimethylamino)propyl-methylamino]benzoic acid?
4-[3-(dimethylamino)propyl-methylamino]benzoic acid has a molecular weight of 236.31 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(dimethylamino)propyl-methylamino]benzoic acid is sourced from PubChem (CID 63695251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).