pentyl 4-aminobenzoate

C12H17NO2 — CID 25706

IUPACpentyl 4-aminobenzoate
SMILESCCCCCOC(=O)c1ccc(N)cc1
InChIInChI=1S/C12H17NO2/c1-2-3-4-9-15-12(14)10-5-7-11(13)8-6-10/h5-8H,2-4,9,13H2,1H3
InChIKeyVKYWCHMXHQTCJQ-UHFFFAOYSA-N
MW207.27 g/mol
LogP2.62
Rot. Bonds5

About pentyl 4-aminobenzoate

pentyl 4-aminobenzoate (PubChem CID 25706) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is pentyl 4-aminobenzoate.

Molecular Properties

Compound Namepentyl 4-aminobenzoate
PubChem CID25706
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Namepentyl 4-aminobenzoate
SMILESCCCCCOC(=O)c1ccc(N)cc1
InChIInChI=1S/C12H17NO2/c1-2-3-4-9-15-12(14)10-5-7-11(13)8-6-10/h5-8H,2-4,9,13H2,1H3
InChIKeyVKYWCHMXHQTCJQ-UHFFFAOYSA-N
XLogP2.62
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pentyl 4-aminobenzoate?
The IUPAC name of pentyl 4-aminobenzoate (CID 25706) is pentyl 4-aminobenzoate.
What is the SMILES notation for pentyl 4-aminobenzoate?
The canonical SMILES for pentyl 4-aminobenzoate is CCCCCOC(=O)c1ccc(N)cc1.
What is the InChIKey of pentyl 4-aminobenzoate?
The InChIKey is VKYWCHMXHQTCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-2-3-4-9-15-12(14)10-5-7-11(13)8-6-10/h5-8H,2-4,9,13H2,1H3.
What are the key properties of pentyl 4-aminobenzoate?
pentyl 4-aminobenzoate has a molecular weight of 207.27 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 4-aminobenzoate is sourced from PubChem (CID 25706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).