methyl 4-[[5-methyl-2-(methylamino)phenoxy]methyl]benzoate

C17H19NO3 — CID 18791387

IUPACmethyl 4-[[5-methyl-2-(methylamino)phenoxy]methyl]benzoate
SMILESCNc1ccc(C)cc1OCc1ccc(C(=O)OC)cc1
InChIInChI=1S/C17H19NO3/c1-12-4-9-15(18-2)16(10-12)21-11-13-5-7-14(8-6-13)17(19)20-3/h4-10,18H,11H2,1-3H3
InChIKeyVSPNFPGBMOPSKE-UHFFFAOYSA-N
MW285.34 g/mol
LogP3.40
Rot. Bonds5

About methyl 4-[[5-methyl-2-(methylamino)phenoxy]methyl]benzoate

methyl 4-[[5-methyl-2-(methylamino)phenoxy]methyl]benzoate (PubChem CID 18791387) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is methyl 4-[[5-methyl-2-(methylamino)phenoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-methyl-2-(methylamino)phenoxy]methyl]benzoate
PubChem CID18791387
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Namemethyl 4-[[5-methyl-2-(methylamino)phenoxy]methyl]benzoate
SMILESCNc1ccc(C)cc1OCc1ccc(C(=O)OC)cc1
InChIInChI=1S/C17H19NO3/c1-12-4-9-15(18-2)16(10-12)21-11-13-5-7-14(8-6-13)17(19)20-3/h4-10,18H,11H2,1-3H3
InChIKeyVSPNFPGBMOPSKE-UHFFFAOYSA-N
XLogP3.40
TPSA47.56 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 ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-methyl-2-(methylamino)phenoxy]methyl]benzoate?
The IUPAC name of methyl 4-[[5-methyl-2-(methylamino)phenoxy]methyl]benzoate (CID 18791387) is methyl 4-[[5-methyl-2-(methylamino)phenoxy]methyl]benzoate.
What is the SMILES notation for methyl 4-[[5-methyl-2-(methylamino)phenoxy]methyl]benzoate?
The canonical SMILES for methyl 4-[[5-methyl-2-(methylamino)phenoxy]methyl]benzoate is CNc1ccc(C)cc1OCc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[[5-methyl-2-(methylamino)phenoxy]methyl]benzoate?
The InChIKey is VSPNFPGBMOPSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-12-4-9-15(18-2)16(10-12)21-11-13-5-7-14(8-6-13)17(19)20-3/h4-10,18H,11H2,1-3H3.
What are the key properties of methyl 4-[[5-methyl-2-(methylamino)phenoxy]methyl]benzoate?
methyl 4-[[5-methyl-2-(methylamino)phenoxy]methyl]benzoate has a molecular weight of 285.34 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-methyl-2-(methylamino)phenoxy]methyl]benzoate is sourced from PubChem (CID 18791387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).