4-[[3-carboxypropyl(propyl)amino]methyl]benzoic acid

C15H21NO4 — CID 59265022

IUPAC4-[[3-carboxypropyl(propyl)amino]methyl]benzoic acid
SMILESCCCN(CCCC(=O)O)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H21NO4/c1-2-9-16(10-3-4-14(17)18)11-12-5-7-13(8-6-12)15(19)20/h5-8H,2-4,9-11H2,1H3,(H,17,18)(H,19,20)
InChIKeySFFROKFQJBLFBY-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.46
Rot. Bonds9

About 4-[[3-carboxypropyl(propyl)amino]methyl]benzoic acid

4-[[3-carboxypropyl(propyl)amino]methyl]benzoic acid (PubChem CID 59265022) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-[[3-carboxypropyl(propyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-carboxypropyl(propyl)amino]methyl]benzoic acid
PubChem CID59265022
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name4-[[3-carboxypropyl(propyl)amino]methyl]benzoic acid
SMILESCCCN(CCCC(=O)O)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H21NO4/c1-2-9-16(10-3-4-14(17)18)11-12-5-7-13(8-6-12)15(19)20/h5-8H,2-4,9-11H2,1H3,(H,17,18)(H,19,20)
InChIKeySFFROKFQJBLFBY-UHFFFAOYSA-N
XLogP2.46
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(dipropylamino)methyl]benzoic acid;hydrochloride
CID 75531543
3-[butyl-[(4-fluorophenyl)methyl]amino]propanoic acid
CID 82328171
4-[[methyl(propyl)amino]methyl]benzoic acid
CID 39241525
4-[(dipropylamino)methyl]benzoyl chloride
CID 15662524
4-[[2-carboxyethyl(prop-2-ynyl)amino]methyl]benzoic acid
CID 82330697
4-[[bis(carboxymethyl)amino]methyl]benzoic acid
CID 129396565
4-[(4-carbamoylphenyl)methyl-methylamino]butanoic acid
CID 55005830
4-[[2-carboxyethyl(propanoyl)amino]methyl]benzoic acid
CID 82323288
4-[benzyl(2,2-dimethylpropyl)amino]butanoic acid
CID 119135308
4-[[3-carboxypropyl-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid
CID 72714827
4-[[4-carboxybutyl-[2-[2-[[4-(4-propylphenyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid
CID 23546279
4-[[methyl-[methyl(propyl)carbamoyl]amino]methyl]benzoic acid
CID 61195847

Frequently Asked Questions

What is the IUPAC name of 4-[[3-carboxypropyl(propyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[3-carboxypropyl(propyl)amino]methyl]benzoic acid (CID 59265022) is 4-[[3-carboxypropyl(propyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[3-carboxypropyl(propyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[3-carboxypropyl(propyl)amino]methyl]benzoic acid is CCCN(CCCC(=O)O)Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[3-carboxypropyl(propyl)amino]methyl]benzoic acid?
The InChIKey is SFFROKFQJBLFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-2-9-16(10-3-4-14(17)18)11-12-5-7-13(8-6-12)15(19)20/h5-8H,2-4,9-11H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 4-[[3-carboxypropyl(propyl)amino]methyl]benzoic acid?
4-[[3-carboxypropyl(propyl)amino]methyl]benzoic acid has a molecular weight of 279.34 g/mol, XLogP of 2.46, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-carboxypropyl(propyl)amino]methyl]benzoic acid is sourced from PubChem (CID 59265022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).