methyl 4-[(4-amino-3-methylphenoxy)methyl]benzoate

C16H17NO3 — CID 28942601

IUPACmethyl 4-[(4-amino-3-methylphenoxy)methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccc(N)c(C)c2)cc1
InChIInChI=1S/C16H17NO3/c1-11-9-14(7-8-15(11)17)20-10-12-3-5-13(6-4-12)16(18)19-2/h3-9H,10,17H2,1-2H3
InChIKeyYPGWGKVTFPTHCT-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.94
Rot. Bonds4

About methyl 4-[(4-amino-3-methylphenoxy)methyl]benzoate

methyl 4-[(4-amino-3-methylphenoxy)methyl]benzoate (PubChem CID 28942601) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is methyl 4-[(4-amino-3-methylphenoxy)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4-amino-3-methylphenoxy)methyl]benzoate
PubChem CID28942601
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Namemethyl 4-[(4-amino-3-methylphenoxy)methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccc(N)c(C)c2)cc1
InChIInChI=1S/C16H17NO3/c1-11-9-14(7-8-15(11)17)20-10-12-3-5-13(6-4-12)16(18)19-2/h3-9H,10,17H2,1-2H3
InChIKeyYPGWGKVTFPTHCT-UHFFFAOYSA-N
XLogP2.94
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[(4-amino-3-methylphenoxy)methyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-amino-5-[(4-methoxyphenyl)methoxy]benzoate
CID 61305630
methyl 4-amino-3-[(4-methoxyphenyl)methoxy]benzoate
CID 43380178
methyl 4-[[4-(hydroxymethyl)phenoxy]methyl]benzoate
CID 23631878
methyl 2-methyl-4-phenylmethoxybenzoate
CID 21194710
methyl 4-[(4-propanoylphenoxy)methyl]benzoate
CID 877977
methyl 4-(4-phenylmethoxybenzoyl)benzoate
CID 11681743
methyl 4-[[4-(methylaminomethyl)phenoxy]methyl]benzoate
CID 60880616
4-[(4-bromo-3-methylphenoxy)methyl]benzamide
CID 81300987
methyl 4-[(4-nitrophenyl)methoxy]benzoate
CID 802052
methyl 4-[[4-[(2R)-2-bromopropanoyl]phenoxy]methyl]benzoate
CID 97161564
methyl 4-[(4-acetyl-3-ethylphenoxy)methyl]benzoate
CID 91864413
methyl 4-amino-3-[(4-chlorophenyl)methoxy]benzoate
CID 43380184

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-amino-3-methylphenoxy)methyl]benzoate?
The IUPAC name of methyl 4-[(4-amino-3-methylphenoxy)methyl]benzoate (CID 28942601) is methyl 4-[(4-amino-3-methylphenoxy)methyl]benzoate.
What is the SMILES notation for methyl 4-[(4-amino-3-methylphenoxy)methyl]benzoate?
The canonical SMILES for methyl 4-[(4-amino-3-methylphenoxy)methyl]benzoate is COC(=O)c1ccc(COc2ccc(N)c(C)c2)cc1.
What is the InChIKey of methyl 4-[(4-amino-3-methylphenoxy)methyl]benzoate?
The InChIKey is YPGWGKVTFPTHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-11-9-14(7-8-15(11)17)20-10-12-3-5-13(6-4-12)16(18)19-2/h3-9H,10,17H2,1-2H3.
What are the key properties of methyl 4-[(4-amino-3-methylphenoxy)methyl]benzoate?
methyl 4-[(4-amino-3-methylphenoxy)methyl]benzoate has a molecular weight of 271.32 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-amino-3-methylphenoxy)methyl]benzoate is sourced from PubChem (CID 28942601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).