ethyl 4-[2-(aminomethyl)-4-methoxyphenyl]benzoate

C17H19NO3 — CID 138971017

IUPACethyl 4-[2-(aminomethyl)-4-methoxyphenyl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(OC)cc2CN)cc1
InChIInChI=1S/C17H19NO3/c1-3-21-17(19)13-6-4-12(5-7-13)16-9-8-15(20-2)10-14(16)11-18/h4-10H,3,11,18H2,1-2H3
InChIKeySDDOPKPIGCTFBN-UHFFFAOYSA-N
MW285.34 g/mol
LogP3.00
Rot. Bonds5

About ethyl 4-[2-(aminomethyl)-4-methoxyphenyl]benzoate

ethyl 4-[2-(aminomethyl)-4-methoxyphenyl]benzoate (PubChem CID 138971017) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is ethyl 4-[2-(aminomethyl)-4-methoxyphenyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-(aminomethyl)-4-methoxyphenyl]benzoate
PubChem CID138971017
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Nameethyl 4-[2-(aminomethyl)-4-methoxyphenyl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(OC)cc2CN)cc1
InChIInChI=1S/C17H19NO3/c1-3-21-17(19)13-6-4-12(5-7-13)16-9-8-15(20-2)10-14(16)11-18/h4-10H,3,11,18H2,1-2H3
InChIKeySDDOPKPIGCTFBN-UHFFFAOYSA-N
XLogP3.00
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(aminomethyl)-4-methoxyphenyl]benzoate?
The IUPAC name of ethyl 4-[2-(aminomethyl)-4-methoxyphenyl]benzoate (CID 138971017) is ethyl 4-[2-(aminomethyl)-4-methoxyphenyl]benzoate.
What is the SMILES notation for ethyl 4-[2-(aminomethyl)-4-methoxyphenyl]benzoate?
The canonical SMILES for ethyl 4-[2-(aminomethyl)-4-methoxyphenyl]benzoate is CCOC(=O)c1ccc(-c2ccc(OC)cc2CN)cc1.
What is the InChIKey of ethyl 4-[2-(aminomethyl)-4-methoxyphenyl]benzoate?
The InChIKey is SDDOPKPIGCTFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-3-21-17(19)13-6-4-12(5-7-13)16-9-8-15(20-2)10-14(16)11-18/h4-10H,3,11,18H2,1-2H3.
What are the key properties of ethyl 4-[2-(aminomethyl)-4-methoxyphenyl]benzoate?
ethyl 4-[2-(aminomethyl)-4-methoxyphenyl]benzoate has a molecular weight of 285.34 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(aminomethyl)-4-methoxyphenyl]benzoate is sourced from PubChem (CID 138971017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).