methyl 4-amino-3-(phenoxymethyl)benzoate

C15H15NO3 — CID 13399995

IUPACmethyl 4-amino-3-(phenoxymethyl)benzoate
SMILESCOC(=O)c1ccc(N)c(COc2ccccc2)c1
InChIInChI=1S/C15H15NO3/c1-18-15(17)11-7-8-14(16)12(9-11)10-19-13-5-3-2-4-6-13/h2-9H,10,16H2,1H3
InChIKeyBGCNCSAPOZKJJP-UHFFFAOYSA-N
MW257.29 g/mol
LogP2.63
Rot. Bonds4

About methyl 4-amino-3-(phenoxymethyl)benzoate

methyl 4-amino-3-(phenoxymethyl)benzoate (PubChem CID 13399995) has the molecular formula C15H15NO3 and a molecular weight of 257.29 g/mol. Its IUPAC name is methyl 4-amino-3-(phenoxymethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-amino-3-(phenoxymethyl)benzoate
PubChem CID13399995
Molecular FormulaC15H15NO3
Molecular Weight257.29 g/mol
Exact Mass257.11
IUPAC Namemethyl 4-amino-3-(phenoxymethyl)benzoate
SMILESCOC(=O)c1ccc(N)c(COc2ccccc2)c1
InChIInChI=1S/C15H15NO3/c1-18-15(17)11-7-8-14(16)12(9-11)10-19-13-5-3-2-4-6-13/h2-9H,10,16H2,1H3
InChIKeyBGCNCSAPOZKJJP-UHFFFAOYSA-N
XLogP2.63
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.63
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 3-bromo-4-(phenoxymethyl)benzoate
CID 957497
methyl 3-amino-4-(2-phenoxyethoxy)benzoate
CID 61305621
methyl 4-amino-3-(3-oxopropyl)benzoate
CID 134648414
methyl 4-amino-3-[(2-bromo-5-methoxycarbonylphenyl)methoxy]benzoate
CID 139932775
methyl 2-amino-4-(phenoxymethyl)benzoate;hydrochloride
CID 68962145
methyl 4-amino-3-methoxybenzoate
CID 602411
methyl 3-[2-(4-phenylmethoxyphenyl)ethyl]benzoate
CID 175245532
methyl 4-amino-3-(2-phenylethylamino)benzoate
CID 82786010
methyl 4-(4-phenylmethoxybenzoyl)benzoate
CID 11681743
methyl 4-[(4-amino-3-methylphenoxy)methyl]benzoate
CID 28942601
dimethyl 4-(phenoxymethyl)-5-phenylbenzene-1,2-dicarboxylate
CID 101373230
methyl 4-amino-3-[2-(methoxymethyl)anilino]benzoate
CID 82775744

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-(phenoxymethyl)benzoate?
The IUPAC name of methyl 4-amino-3-(phenoxymethyl)benzoate (CID 13399995) is methyl 4-amino-3-(phenoxymethyl)benzoate.
What is the SMILES notation for methyl 4-amino-3-(phenoxymethyl)benzoate?
The canonical SMILES for methyl 4-amino-3-(phenoxymethyl)benzoate is COC(=O)c1ccc(N)c(COc2ccccc2)c1.
What is the InChIKey of methyl 4-amino-3-(phenoxymethyl)benzoate?
The InChIKey is BGCNCSAPOZKJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3/c1-18-15(17)11-7-8-14(16)12(9-11)10-19-13-5-3-2-4-6-13/h2-9H,10,16H2,1H3.
What are the key properties of methyl 4-amino-3-(phenoxymethyl)benzoate?
methyl 4-amino-3-(phenoxymethyl)benzoate has a molecular weight of 257.29 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-(phenoxymethyl)benzoate is sourced from PubChem (CID 13399995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).