methyl 2-amino-6-[(2,4-dimethylphenoxy)methyl]benzoate

C17H19NO3 — CID 104825290

IUPACmethyl 2-amino-6-[(2,4-dimethylphenoxy)methyl]benzoate
SMILESCOC(=O)c1c(N)cccc1COc1ccc(C)cc1C
InChIInChI=1S/C17H19NO3/c1-11-7-8-15(12(2)9-11)21-10-13-5-4-6-14(18)16(13)17(19)20-3/h4-9H,10,18H2,1-3H3
InChIKeyRPPGLVICTWGBPT-UHFFFAOYSA-N
MW285.34 g/mol
LogP3.25
Rot. Bonds4

About methyl 2-amino-6-[(2,4-dimethylphenoxy)methyl]benzoate

methyl 2-amino-6-[(2,4-dimethylphenoxy)methyl]benzoate (PubChem CID 104825290) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is methyl 2-amino-6-[(2,4-dimethylphenoxy)methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-amino-6-[(2,4-dimethylphenoxy)methyl]benzoate
PubChem CID104825290
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Namemethyl 2-amino-6-[(2,4-dimethylphenoxy)methyl]benzoate
SMILESCOC(=O)c1c(N)cccc1COc1ccc(C)cc1C
InChIInChI=1S/C17H19NO3/c1-11-7-8-15(12(2)9-11)21-10-13-5-4-6-14(18)16(13)17(19)20-3/h4-9H,10,18H2,1-3H3
InChIKeyRPPGLVICTWGBPT-UHFFFAOYSA-N
XLogP3.25
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-6-[(2-bromo-4-methylphenoxy)methyl]benzoate
CID 104825390
methyl 2-amino-6-[(2-methylphenyl)methoxy]benzoate
CID 107341726
methyl 2-amino-6-[[2-(hydroxymethyl)phenoxy]methyl]benzoate
CID 104825496
methyl 2-[(2,4-dimethylphenoxy)methyl]-3-ethylbenzoate
CID 121367533
2-[(2,4-dimethylphenoxy)methyl]-3-ethylaniline
CID 118244149
methyl 2-amino-6-[(2-methylsulfanylphenoxy)methyl]benzoate
CID 104825492
methyl 2-amino-6-[(3,5-difluorophenoxy)methyl]benzoate
CID 104825483
methyl 2-[(2,4-dimethylphenoxy)methyl]-3-methylbenzoate
CID 121367532
2-[(2,4-dimethylphenoxy)methyl]benzohydrazide
CID 63576319
methyl 2-amino-6-[(3-chlorophenoxy)methyl]benzoate
CID 104825327
2-amino-6-[(2-methylphenoxy)methyl]benzoic acid
CID 104825317
methyl 2-amino-6-[(2-methylpropan-2-yl)oxymethyl]benzoate
CID 113457440

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-6-[(2,4-dimethylphenoxy)methyl]benzoate?
The IUPAC name of methyl 2-amino-6-[(2,4-dimethylphenoxy)methyl]benzoate (CID 104825290) is methyl 2-amino-6-[(2,4-dimethylphenoxy)methyl]benzoate.
What is the SMILES notation for methyl 2-amino-6-[(2,4-dimethylphenoxy)methyl]benzoate?
The canonical SMILES for methyl 2-amino-6-[(2,4-dimethylphenoxy)methyl]benzoate is COC(=O)c1c(N)cccc1COc1ccc(C)cc1C.
What is the InChIKey of methyl 2-amino-6-[(2,4-dimethylphenoxy)methyl]benzoate?
The InChIKey is RPPGLVICTWGBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-11-7-8-15(12(2)9-11)21-10-13-5-4-6-14(18)16(13)17(19)20-3/h4-9H,10,18H2,1-3H3.
What are the key properties of methyl 2-amino-6-[(2,4-dimethylphenoxy)methyl]benzoate?
methyl 2-amino-6-[(2,4-dimethylphenoxy)methyl]benzoate has a molecular weight of 285.34 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-6-[(2,4-dimethylphenoxy)methyl]benzoate is sourced from PubChem (CID 104825290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).