methyl 4-(4-aminophenyl)benzoate

C14H13NO2 — CID 737635

IUPACmethyl 4-(4-aminophenyl)benzoate
SMILESCOC(=O)c1ccc(-c2ccc(N)cc2)cc1
InChIInChI=1S/C14H13NO2/c1-17-14(16)12-4-2-10(3-5-12)11-6-8-13(15)9-7-11/h2-9H,15H2,1H3
InChIKeyKKPVZEJEFMQVSQ-UHFFFAOYSA-N
MW227.26 g/mol
LogP2.72
Rot. Bonds2

About methyl 4-(4-aminophenyl)benzoate

methyl 4-(4-aminophenyl)benzoate (PubChem CID 737635) has the molecular formula C14H13NO2 and a molecular weight of 227.26 g/mol. Its IUPAC name is methyl 4-(4-aminophenyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(4-aminophenyl)benzoate
PubChem CID737635
Molecular FormulaC14H13NO2
Molecular Weight227.26 g/mol
Exact Mass227.09
IUPAC Namemethyl 4-(4-aminophenyl)benzoate
SMILESCOC(=O)c1ccc(-c2ccc(N)cc2)cc1
InChIInChI=1S/C14H13NO2/c1-17-14(16)12-4-2-10(3-5-12)11-6-8-13(15)9-7-11/h2-9H,15H2,1H3
InChIKeyKKPVZEJEFMQVSQ-UHFFFAOYSA-N
XLogP2.72
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 52.72
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 methyl 4-(4-aminophenyl)benzoate?
The IUPAC name of methyl 4-(4-aminophenyl)benzoate (CID 737635) is methyl 4-(4-aminophenyl)benzoate.
What is the SMILES notation for methyl 4-(4-aminophenyl)benzoate?
The canonical SMILES for methyl 4-(4-aminophenyl)benzoate is COC(=O)c1ccc(-c2ccc(N)cc2)cc1.
What is the InChIKey of methyl 4-(4-aminophenyl)benzoate?
The InChIKey is KKPVZEJEFMQVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2/c1-17-14(16)12-4-2-10(3-5-12)11-6-8-13(15)9-7-11/h2-9H,15H2,1H3.
What are the key properties of methyl 4-(4-aminophenyl)benzoate?
methyl 4-(4-aminophenyl)benzoate has a molecular weight of 227.26 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-aminophenyl)benzoate is sourced from PubChem (CID 737635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).