(4-carbamoylphenyl) 4-(aminomethyl)benzoate

C15H14N2O3 — CID 166334939

IUPAC(4-carbamoylphenyl) 4-(aminomethyl)benzoate
SMILESNCc1ccc(C(=O)Oc2ccc(C(N)=O)cc2)cc1
InChIInChI=1S/C15H14N2O3/c16-9-10-1-3-12(4-2-10)15(19)20-13-7-5-11(6-8-13)14(17)18/h1-8H,9,16H2,(H2,17,18)
InChIKeyCDOAVUWKAUYSQE-UHFFFAOYSA-N
MW270.29 g/mol
LogP1.46
Rot. Bonds4

About (4-carbamoylphenyl) 4-(aminomethyl)benzoate

(4-carbamoylphenyl) 4-(aminomethyl)benzoate (PubChem CID 166334939) has the molecular formula C15H14N2O3 and a molecular weight of 270.29 g/mol. Its IUPAC name is (4-carbamoylphenyl) 4-(aminomethyl)benzoate.

Molecular Properties

Compound Name(4-carbamoylphenyl) 4-(aminomethyl)benzoate
PubChem CID166334939
Molecular FormulaC15H14N2O3
Molecular Weight270.29 g/mol
Exact Mass270.10
IUPAC Name(4-carbamoylphenyl) 4-(aminomethyl)benzoate
SMILESNCc1ccc(C(=O)Oc2ccc(C(N)=O)cc2)cc1
InChIInChI=1S/C15H14N2O3/c16-9-10-1-3-12(4-2-10)15(19)20-13-7-5-11(6-8-13)14(17)18/h1-8H,9,16H2,(H2,17,18)
InChIKeyCDOAVUWKAUYSQE-UHFFFAOYSA-N
XLogP1.46
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(aminomethyl)phenyl]methanamine;benzene-1,4-dicarboxamide
CID 68644964
[4-(aminomethyl)phenyl] 4-chlorobenzoate;ethane
CID 144735667
[4-(aminomethyl)phenyl] 4-butylbenzoate
CID 170875302
[4-(aminomethyl)phenyl] 3,5-diaminobenzoate
CID 174436412
[4-(aminomethyl)phenyl] 4-heptylbenzoate
CID 170875303
(4-carbamoylphenyl) 4-cyanobenzoate
CID 8803287
[4-(aminomethyl)phenyl] hydrogen carbonate
CID 140909552
(4-phenyldiazenylphenyl) 4-(aminomethyl)benzoate;2,2,2-trifluoroacetic acid
CID 167797553
(4-carbamoylphenyl) 3-iodobenzoate
CID 8803284
[4-(4-aminobenzoyl)oxyphenyl]methyl 4-aminobenzoate
CID 154692007
methyl 4-[4-(aminomethyl)phenoxy]benzoate;hydrochloride
CID 155817718
ethyl 4-[4-(aminomethyl)phenoxy]benzoate
CID 66585359

Frequently Asked Questions

What is the IUPAC name of (4-carbamoylphenyl) 4-(aminomethyl)benzoate?
The IUPAC name of (4-carbamoylphenyl) 4-(aminomethyl)benzoate (CID 166334939) is (4-carbamoylphenyl) 4-(aminomethyl)benzoate.
What is the SMILES notation for (4-carbamoylphenyl) 4-(aminomethyl)benzoate?
The canonical SMILES for (4-carbamoylphenyl) 4-(aminomethyl)benzoate is NCc1ccc(C(=O)Oc2ccc(C(N)=O)cc2)cc1.
What is the InChIKey of (4-carbamoylphenyl) 4-(aminomethyl)benzoate?
The InChIKey is CDOAVUWKAUYSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3/c16-9-10-1-3-12(4-2-10)15(19)20-13-7-5-11(6-8-13)14(17)18/h1-8H,9,16H2,(H2,17,18).
What are the key properties of (4-carbamoylphenyl) 4-(aminomethyl)benzoate?
(4-carbamoylphenyl) 4-(aminomethyl)benzoate has a molecular weight of 270.29 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carbamoylphenyl) 4-(aminomethyl)benzoate is sourced from PubChem (CID 166334939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).