propyl 4-aminobenzoate

C10H13NO2 — CID 7174

IUPACpropyl 4-aminobenzoate
SMILESCCCOC(=O)c1ccc(N)cc1
InChIInChI=1S/C10H13NO2/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6H,2,7,11H2,1H3
InChIKeyNBFQYHKHPBMJJV-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.84
Rot. Bonds3

About propyl 4-aminobenzoate

propyl 4-aminobenzoate (PubChem CID 7174) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is propyl 4-aminobenzoate.

Molecular Properties

Compound Namepropyl 4-aminobenzoate
PubChem CID7174
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Namepropyl 4-aminobenzoate
SMILESCCCOC(=O)c1ccc(N)cc1
InChIInChI=1S/C10H13NO2/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6H,2,7,11H2,1H3
InChIKeyNBFQYHKHPBMJJV-UHFFFAOYSA-N
XLogP1.84
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propyl 4-aminobenzoate?
The IUPAC name of propyl 4-aminobenzoate (CID 7174) is propyl 4-aminobenzoate.
What is the SMILES notation for propyl 4-aminobenzoate?
The canonical SMILES for propyl 4-aminobenzoate is CCCOC(=O)c1ccc(N)cc1.
What is the InChIKey of propyl 4-aminobenzoate?
The InChIKey is NBFQYHKHPBMJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6H,2,7,11H2,1H3.
What are the key properties of propyl 4-aminobenzoate?
propyl 4-aminobenzoate has a molecular weight of 179.22 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-aminobenzoate is sourced from PubChem (CID 7174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).