methyl 4-[1-(4-aminophenyl)ethyl]benzoate

C16H17NO2 — CID 175023577

IUPACmethyl 4-[1-(4-aminophenyl)ethyl]benzoate
SMILESCOC(=O)c1ccc(C(C)c2ccc(N)cc2)cc1
InChIInChI=1S/C16H17NO2/c1-11(13-7-9-15(17)10-8-13)12-3-5-14(6-4-12)16(18)19-2/h3-11H,17H2,1-2H3
InChIKeyOPFXFMHIKBKVSW-UHFFFAOYSA-N
MW255.32 g/mol
LogP3.21
Rot. Bonds3

About methyl 4-[1-(4-aminophenyl)ethyl]benzoate

methyl 4-[1-(4-aminophenyl)ethyl]benzoate (PubChem CID 175023577) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is methyl 4-[1-(4-aminophenyl)ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-(4-aminophenyl)ethyl]benzoate
PubChem CID175023577
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Namemethyl 4-[1-(4-aminophenyl)ethyl]benzoate
SMILESCOC(=O)c1ccc(C(C)c2ccc(N)cc2)cc1
InChIInChI=1S/C16H17NO2/c1-11(13-7-9-15(17)10-8-13)12-3-5-14(6-4-12)16(18)19-2/h3-11H,17H2,1-2H3
InChIKeyOPFXFMHIKBKVSW-UHFFFAOYSA-N
XLogP3.21
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(1R)-1-(4-fluorophenyl)ethyl]benzoate
CID 146166532
methanol;methyl 4-[(1S)-1-aminoethyl]benzoate
CID 143623617
methyl 4-[(4-aminophenyl)methyl]benzoate
CID 68972848
(4-aminophenyl)-[4-(1-phenylethyl)phenyl]methanone
CID 19939681
methyl 4-[(1S)-2-amino-1-hydroxyethyl]benzoate
CID 94590796
methyl 4-(1-amino-2-methoxy-2-oxoethyl)benzoate
CID 10082311
methyl 4-[amino(iodo)methyl]benzoate
CID 140524482
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
methyl 2-(4-aminophenyl)propanoate
CID 3016109
methyl 4-(1-bromo-2-methoxy-2-oxoethyl)benzoate
CID 121006519
methyl 4-(1-nitrosoethyl)benzoate
CID 90703909
methyl 4-[(1R)-1,2-diaminoethyl]benzoate
CID 66516439

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(4-aminophenyl)ethyl]benzoate?
The IUPAC name of methyl 4-[1-(4-aminophenyl)ethyl]benzoate (CID 175023577) is methyl 4-[1-(4-aminophenyl)ethyl]benzoate.
What is the SMILES notation for methyl 4-[1-(4-aminophenyl)ethyl]benzoate?
The canonical SMILES for methyl 4-[1-(4-aminophenyl)ethyl]benzoate is COC(=O)c1ccc(C(C)c2ccc(N)cc2)cc1.
What is the InChIKey of methyl 4-[1-(4-aminophenyl)ethyl]benzoate?
The InChIKey is OPFXFMHIKBKVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2/c1-11(13-7-9-15(17)10-8-13)12-3-5-14(6-4-12)16(18)19-2/h3-11H,17H2,1-2H3.
What are the key properties of methyl 4-[1-(4-aminophenyl)ethyl]benzoate?
methyl 4-[1-(4-aminophenyl)ethyl]benzoate has a molecular weight of 255.32 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(4-aminophenyl)ethyl]benzoate is sourced from PubChem (CID 175023577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).