2-phenylethyl 3-amino-5-ethoxybenzoate

C17H19NO3 — CID 81094116

IUPAC2-phenylethyl 3-amino-5-ethoxybenzoate
SMILESCCOc1cc(N)cc(C(=O)OCCc2ccccc2)c1
InChIInChI=1S/C17H19NO3/c1-2-20-16-11-14(10-15(18)12-16)17(19)21-9-8-13-6-4-3-5-7-13/h3-7,10-12H,2,8-9,18H2,1H3
InChIKeyAPECZJDKNBHNON-UHFFFAOYSA-N
MW285.34 g/mol
LogP3.07
Rot. Bonds6

About 2-phenylethyl 3-amino-5-ethoxybenzoate

2-phenylethyl 3-amino-5-ethoxybenzoate (PubChem CID 81094116) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is 2-phenylethyl 3-amino-5-ethoxybenzoate.

Molecular Properties

Compound Name2-phenylethyl 3-amino-5-ethoxybenzoate
PubChem CID81094116
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name2-phenylethyl 3-amino-5-ethoxybenzoate
SMILESCCOc1cc(N)cc(C(=O)OCCc2ccccc2)c1
InChIInChI=1S/C17H19NO3/c1-2-20-16-11-14(10-15(18)12-16)17(19)21-9-8-13-6-4-3-5-7-13/h3-7,10-12H,2,8-9,18H2,1H3
InChIKeyAPECZJDKNBHNON-UHFFFAOYSA-N
XLogP3.07
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 3-amino-5-ethoxybenzoate?
The IUPAC name of 2-phenylethyl 3-amino-5-ethoxybenzoate (CID 81094116) is 2-phenylethyl 3-amino-5-ethoxybenzoate.
What is the SMILES notation for 2-phenylethyl 3-amino-5-ethoxybenzoate?
The canonical SMILES for 2-phenylethyl 3-amino-5-ethoxybenzoate is CCOc1cc(N)cc(C(=O)OCCc2ccccc2)c1.
What is the InChIKey of 2-phenylethyl 3-amino-5-ethoxybenzoate?
The InChIKey is APECZJDKNBHNON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-2-20-16-11-14(10-15(18)12-16)17(19)21-9-8-13-6-4-3-5-7-13/h3-7,10-12H,2,8-9,18H2,1H3.
What are the key properties of 2-phenylethyl 3-amino-5-ethoxybenzoate?
2-phenylethyl 3-amino-5-ethoxybenzoate has a molecular weight of 285.34 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 3-amino-5-ethoxybenzoate is sourced from PubChem (CID 81094116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).