4-[(1-pentylcyclopropyl)amino]benzoic acid

C15H21NO2 — CID 23338266

IUPAC4-[(1-pentylcyclopropyl)amino]benzoic acid
SMILESCCCCCC1(Nc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C15H21NO2/c1-2-3-4-9-15(10-11-15)16-13-7-5-12(6-8-13)14(17)18/h5-8,16H,2-4,9-11H2,1H3,(H,17,18)
InChIKeyXHPQIAVPLBDWCN-UHFFFAOYSA-N
MW247.34 g/mol
LogP3.91
Rot. Bonds7

About 4-[(1-pentylcyclopropyl)amino]benzoic acid

4-[(1-pentylcyclopropyl)amino]benzoic acid (PubChem CID 23338266) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 4-[(1-pentylcyclopropyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(1-pentylcyclopropyl)amino]benzoic acid
PubChem CID23338266
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name4-[(1-pentylcyclopropyl)amino]benzoic acid
SMILESCCCCCC1(Nc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C15H21NO2/c1-2-3-4-9-15(10-11-15)16-13-7-5-12(6-8-13)14(17)18/h5-8,16H,2-4,9-11H2,1H3,(H,17,18)
InChIKeyXHPQIAVPLBDWCN-UHFFFAOYSA-N
XLogP3.91
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(4,4,7,7-tetramethyl-2-pentyl-1,3,5,6-tetrahydroindene-2-carbonyl)amino]benzoic acid
CID 86292551
4-(4-hexyl-1-bicyclo[2.2.2]octanyl)benzoic acid
CID 12947945
hexadecane;4-hydroxybenzoic acid
CID 66671223
4-(methylamino)benzoic acid;trioctylphosphane
CID 174875607
4-(1-carboxypentadecylamino)benzoic acid
CID 57200267
4-[[4-(octadecylamino)phenyl]diazenyl]benzoic acid
CID 3321705
4-[[(E)-tetradec-4-enyl]amino]benzoic acid
CID 23334187
CID 131885807
CID 131885807
4-(2-ethyldodecylamino)benzoic acid
CID 23457812
bis(4-(ethylamino)benzoic acid);propane-1,3-diol
CID 175444404
9,9-dihexylfluorene-2,7-dicarboxylic acid
CID 23089428
1-[4-[[4-(hydroxymethyl)oxan-4-yl]amino]phenyl]ethanone
CID 114170427

Frequently Asked Questions

What is the IUPAC name of 4-[(1-pentylcyclopropyl)amino]benzoic acid?
The IUPAC name of 4-[(1-pentylcyclopropyl)amino]benzoic acid (CID 23338266) is 4-[(1-pentylcyclopropyl)amino]benzoic acid.
What is the SMILES notation for 4-[(1-pentylcyclopropyl)amino]benzoic acid?
The canonical SMILES for 4-[(1-pentylcyclopropyl)amino]benzoic acid is CCCCCC1(Nc2ccc(C(=O)O)cc2)CC1.
What is the InChIKey of 4-[(1-pentylcyclopropyl)amino]benzoic acid?
The InChIKey is XHPQIAVPLBDWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-2-3-4-9-15(10-11-15)16-13-7-5-12(6-8-13)14(17)18/h5-8,16H,2-4,9-11H2,1H3,(H,17,18).
What are the key properties of 4-[(1-pentylcyclopropyl)amino]benzoic acid?
4-[(1-pentylcyclopropyl)amino]benzoic acid has a molecular weight of 247.34 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-pentylcyclopropyl)amino]benzoic acid is sourced from PubChem (CID 23338266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).