2-[2-(pentylamino)ethyl]benzoic acid

C14H21NO2 — CID 104546845

IUPAC2-[2-(pentylamino)ethyl]benzoic acid
SMILESCCCCCNCCc1ccccc1C(=O)O
InChIInChI=1S/C14H21NO2/c1-2-3-6-10-15-11-9-12-7-4-5-8-13(12)14(16)17/h4-5,7-8,15H,2-3,6,9-11H2,1H3,(H,16,17)
InChIKeyMRITYEPDCUYWBF-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.71
Rot. Bonds8

About 2-[2-(pentylamino)ethyl]benzoic acid

2-[2-(pentylamino)ethyl]benzoic acid (PubChem CID 104546845) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 2-[2-(pentylamino)ethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-(pentylamino)ethyl]benzoic acid
PubChem CID104546845
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name2-[2-(pentylamino)ethyl]benzoic acid
SMILESCCCCCNCCc1ccccc1C(=O)O
InChIInChI=1S/C14H21NO2/c1-2-3-6-10-15-11-9-12-7-4-5-8-13(12)14(16)17/h4-5,7-8,15H,2-3,6,9-11H2,1H3,(H,16,17)
InChIKeyMRITYEPDCUYWBF-UHFFFAOYSA-N
XLogP2.71
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.71
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

azane;2-octylbenzoic acid
CID 70171834
CID 159889030
CID 159889030
azane;2-butylbenzoic acid
CID 174819524
magnesium;2-hexylbenzoic acid;hydride
CID 173426888
2-[2-(octylamino)-2-oxoethyl]benzoic acid
CID 104601721
fluorobenzene;2-pentylbenzoic acid
CID 174772828
2-[2-(2-methylidenebutylamino)ethyl]benzoic acid
CID 104546820
N-[2-(2-fluorophenyl)ethyl]pentan-1-amine
CID 28576989
decane;phthalic acid
CID 158763790
2-[2-[heptyl(methyl)amino]ethyl]benzoic acid
CID 104548671
heptyl 2-[2-(methylamino)ethyl]benzoate
CID 104548525
2-[2-[(2-fluorophenyl)methylamino]ethyl]benzoic acid
CID 104546813

Frequently Asked Questions

What is the IUPAC name of 2-[2-(pentylamino)ethyl]benzoic acid?
The IUPAC name of 2-[2-(pentylamino)ethyl]benzoic acid (CID 104546845) is 2-[2-(pentylamino)ethyl]benzoic acid.
What is the SMILES notation for 2-[2-(pentylamino)ethyl]benzoic acid?
The canonical SMILES for 2-[2-(pentylamino)ethyl]benzoic acid is CCCCCNCCc1ccccc1C(=O)O.
What is the InChIKey of 2-[2-(pentylamino)ethyl]benzoic acid?
The InChIKey is MRITYEPDCUYWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-2-3-6-10-15-11-9-12-7-4-5-8-13(12)14(16)17/h4-5,7-8,15H,2-3,6,9-11H2,1H3,(H,16,17).
What are the key properties of 2-[2-(pentylamino)ethyl]benzoic acid?
2-[2-(pentylamino)ethyl]benzoic acid has a molecular weight of 235.33 g/mol, XLogP of 2.71, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(pentylamino)ethyl]benzoic acid is sourced from PubChem (CID 104546845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).