4-[5-aminopentanoyl(methyl)amino]benzoic acid

C13H18N2O3 — CID 104698737

IUPAC4-[5-aminopentanoyl(methyl)amino]benzoic acid
SMILESCN(C(=O)CCCCN)c1ccc(C(=O)O)cc1
InChIInChI=1S/C13H18N2O3/c1-15(12(16)4-2-3-9-14)11-7-5-10(6-8-11)13(17)18/h5-8H,2-4,9,14H2,1H3,(H,17,18)
InChIKeyWXYGMBLMSNZXIV-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.48
Rot. Bonds6

About 4-[5-aminopentanoyl(methyl)amino]benzoic acid

4-[5-aminopentanoyl(methyl)amino]benzoic acid (PubChem CID 104698737) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 4-[5-aminopentanoyl(methyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[5-aminopentanoyl(methyl)amino]benzoic acid
PubChem CID104698737
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name4-[5-aminopentanoyl(methyl)amino]benzoic acid
SMILESCN(C(=O)CCCCN)c1ccc(C(=O)O)cc1
InChIInChI=1S/C13H18N2O3/c1-15(12(16)4-2-3-9-14)11-7-5-10(6-8-11)13(17)18/h5-8H,2-4,9,14H2,1H3,(H,17,18)
InChIKeyWXYGMBLMSNZXIV-UHFFFAOYSA-N
XLogP1.48
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-amino-N-(4-hydroxyphenyl)-N-methylpentanamide
CID 107734249
7-amino-N-(4-fluorophenyl)-N-methylheptanamide
CID 119729880
4-[(6-amino-4,4-dimethylhexanoyl)-methylamino]benzoic acid
CID 104698742
4-[(6-amino-4-methylhexanoyl)-methylamino]benzoic acid
CID 104698761
7-amino-N-methyl-N-(4-propan-2-ylphenyl)heptanamide
CID 119807713
4-[methyl-[2-(methylamino)acetyl]amino]benzoic acid
CID 18618377
N-(4-carbamothioylphenyl)-N-methyloctanamide
CID 62971888
N-(4-tert-butylphenyl)-4-hydroxy-N-methylbutanamide
CID 115162843
4-(dimethylamino)benzoic acid;ethanamine
CID 159433676
4-[3-(furan-2-yl)propanoyl-methylamino]benzoic acid
CID 104698066
4-[[2-(2-fluorophenyl)acetyl]-methylamino]benzoic acid
CID 104698060
N-methyl-N-phenylnonanamide
CID 54136731

Frequently Asked Questions

What is the IUPAC name of 4-[5-aminopentanoyl(methyl)amino]benzoic acid?
The IUPAC name of 4-[5-aminopentanoyl(methyl)amino]benzoic acid (CID 104698737) is 4-[5-aminopentanoyl(methyl)amino]benzoic acid.
What is the SMILES notation for 4-[5-aminopentanoyl(methyl)amino]benzoic acid?
The canonical SMILES for 4-[5-aminopentanoyl(methyl)amino]benzoic acid is CN(C(=O)CCCCN)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[5-aminopentanoyl(methyl)amino]benzoic acid?
The InChIKey is WXYGMBLMSNZXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-15(12(16)4-2-3-9-14)11-7-5-10(6-8-11)13(17)18/h5-8H,2-4,9,14H2,1H3,(H,17,18).
What are the key properties of 4-[5-aminopentanoyl(methyl)amino]benzoic acid?
4-[5-aminopentanoyl(methyl)amino]benzoic acid has a molecular weight of 250.30 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-aminopentanoyl(methyl)amino]benzoic acid is sourced from PubChem (CID 104698737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).