methyl 4-[(4-aminophenyl)methyl]benzoate

C15H15NO2 — CID 68972848

IUPACmethyl 4-[(4-aminophenyl)methyl]benzoate
SMILESCOC(=O)c1ccc(Cc2ccc(N)cc2)cc1
InChIInChI=1S/C15H15NO2/c1-18-15(17)13-6-2-11(3-7-13)10-12-4-8-14(16)9-5-12/h2-9H,10,16H2,1H3
InChIKeyXFIKDDYOBCUALU-UHFFFAOYSA-N
MW241.29 g/mol
LogP2.65
Rot. Bonds3

About methyl 4-[(4-aminophenyl)methyl]benzoate

methyl 4-[(4-aminophenyl)methyl]benzoate (PubChem CID 68972848) has the molecular formula C15H15NO2 and a molecular weight of 241.29 g/mol. Its IUPAC name is methyl 4-[(4-aminophenyl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4-aminophenyl)methyl]benzoate
PubChem CID68972848
Molecular FormulaC15H15NO2
Molecular Weight241.29 g/mol
Exact Mass241.11
IUPAC Namemethyl 4-[(4-aminophenyl)methyl]benzoate
SMILESCOC(=O)c1ccc(Cc2ccc(N)cc2)cc1
InChIInChI=1S/C15H15NO2/c1-18-15(17)13-6-2-11(3-7-13)10-12-4-8-14(16)9-5-12/h2-9H,10,16H2,1H3
InChIKeyXFIKDDYOBCUALU-UHFFFAOYSA-N
XLogP2.65
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[1-(4-aminophenyl)ethyl]benzoate
CID 175023577
methyl 4-(aminomethyl)benzoate;molecular hydrogen
CID 143345470
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
methyl 4-[(3,4,5-trimethoxyphenyl)methyl]benzoate
CID 19861876
methyl 4-[(5-amino-4-methylthiophen-2-yl)methyl]benzoate
CID 58930448
methyl 4-[3-(4-methoxycarbonylphenyl)propyl]benzoate
CID 4063050
methyl 4-(methoxyphosphanylmethyl)benzoate
CID 142891840
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676
2-(4-methoxycarbonylphenyl)acetic acid
CID 10797879
methoxymethyl 4-aminobenzoate
CID 65364414
methyl 4-(2-amino-2-sulfanylideneethyl)benzoate
CID 58127823
methyl 4-[(Z)-but-2-enyl]benzoate
CID 102391629

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-aminophenyl)methyl]benzoate?
The IUPAC name of methyl 4-[(4-aminophenyl)methyl]benzoate (CID 68972848) is methyl 4-[(4-aminophenyl)methyl]benzoate.
What is the SMILES notation for methyl 4-[(4-aminophenyl)methyl]benzoate?
The canonical SMILES for methyl 4-[(4-aminophenyl)methyl]benzoate is COC(=O)c1ccc(Cc2ccc(N)cc2)cc1.
What is the InChIKey of methyl 4-[(4-aminophenyl)methyl]benzoate?
The InChIKey is XFIKDDYOBCUALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2/c1-18-15(17)13-6-2-11(3-7-13)10-12-4-8-14(16)9-5-12/h2-9H,10,16H2,1H3.
What are the key properties of methyl 4-[(4-aminophenyl)methyl]benzoate?
methyl 4-[(4-aminophenyl)methyl]benzoate has a molecular weight of 241.29 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-aminophenyl)methyl]benzoate is sourced from PubChem (CID 68972848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).