methyl 4-amino-2-[(4-methylphenyl)methoxy]benzoate

C16H17NO3 — CID 106955007

IUPACmethyl 4-amino-2-[(4-methylphenyl)methoxy]benzoate
SMILESCOC(=O)c1ccc(N)cc1OCc1ccc(C)cc1
InChIInChI=1S/C16H17NO3/c1-11-3-5-12(6-4-11)10-20-15-9-13(17)7-8-14(15)16(18)19-2/h3-9H,10,17H2,1-2H3
InChIKeyPHXXBTRFEVNERW-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.94
Rot. Bonds4

About methyl 4-amino-2-[(4-methylphenyl)methoxy]benzoate

methyl 4-amino-2-[(4-methylphenyl)methoxy]benzoate (PubChem CID 106955007) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is methyl 4-amino-2-[(4-methylphenyl)methoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-amino-2-[(4-methylphenyl)methoxy]benzoate
PubChem CID106955007
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Namemethyl 4-amino-2-[(4-methylphenyl)methoxy]benzoate
SMILESCOC(=O)c1ccc(N)cc1OCc1ccc(C)cc1
InChIInChI=1S/C16H17NO3/c1-11-3-5-12(6-4-11)10-20-15-9-13(17)7-8-14(15)16(18)19-2/h3-9H,10,17H2,1-2H3
InChIKeyPHXXBTRFEVNERW-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'}

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Related Compounds

methyl 4-amino-2-(pyridin-4-ylmethoxy)benzoate
CID 106955044
methyl 4-amino-2-[(3-methoxyphenyl)methoxy]benzoate
CID 106954943
methyl 5-amino-2-[(4-chlorophenyl)methoxy]benzoate
CID 65126151
methyl 5-amino-2-[(4-bromophenyl)methoxy]benzoate
CID 82824196
methyl 4-amino-2-[(3-methyl-2-pyridinyl)methoxy]benzoate
CID 106955000
methyl 4-amino-2-[2-(methylamino)-2-oxoethoxy]benzoate
CID 106955114
methyl 4-amino-2-(3,3-dimethylbutoxy)benzoate
CID 106955056
methyl 2-[[4-[(2-methoxycarbonylphenoxy)methyl]phenyl]methoxy]benzoate
CID 14323673
methyl 4-amino-2-(3-amino-2-methyl-3-oxopropoxy)benzoate
CID 106954975
methyl 4-amino-2-(3-hydroxy-2-methylpropoxy)benzoate
CID 106955001
methyl 4-amino-2-[(6-methoxy-2-pyridinyl)methoxy]benzoate
CID 106955195
methyl 4-[(4-amino-2-fluorophenoxy)methyl]benzoate
CID 43259245

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-2-[(4-methylphenyl)methoxy]benzoate?
The IUPAC name of methyl 4-amino-2-[(4-methylphenyl)methoxy]benzoate (CID 106955007) is methyl 4-amino-2-[(4-methylphenyl)methoxy]benzoate.
What is the SMILES notation for methyl 4-amino-2-[(4-methylphenyl)methoxy]benzoate?
The canonical SMILES for methyl 4-amino-2-[(4-methylphenyl)methoxy]benzoate is COC(=O)c1ccc(N)cc1OCc1ccc(C)cc1.
What is the InChIKey of methyl 4-amino-2-[(4-methylphenyl)methoxy]benzoate?
The InChIKey is PHXXBTRFEVNERW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-11-3-5-12(6-4-11)10-20-15-9-13(17)7-8-14(15)16(18)19-2/h3-9H,10,17H2,1-2H3.
What are the key properties of methyl 4-amino-2-[(4-methylphenyl)methoxy]benzoate?
methyl 4-amino-2-[(4-methylphenyl)methoxy]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-amino-2-[(4-methylphenyl)methoxy]benzoate is sourced from PubChem (CID 106955007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).