(4-methoxyphenyl)methyl 3-amino-2-methylbenzoate

C16H17NO3 — CID 61308912

IUPAC(4-methoxyphenyl)methyl 3-amino-2-methylbenzoate
SMILESCOc1ccc(COC(=O)c2cccc(N)c2C)cc1
InChIInChI=1S/C16H17NO3/c1-11-14(4-3-5-15(11)17)16(18)20-10-12-6-8-13(19-2)9-7-12/h3-9H,10,17H2,1-2H3
InChIKeyIYBNVPHFXZPRNF-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.94
Rot. Bonds4

About (4-methoxyphenyl)methyl 3-amino-2-methylbenzoate

(4-methoxyphenyl)methyl 3-amino-2-methylbenzoate (PubChem CID 61308912) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 3-amino-2-methylbenzoate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl 3-amino-2-methylbenzoate
PubChem CID61308912
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name(4-methoxyphenyl)methyl 3-amino-2-methylbenzoate
SMILESCOc1ccc(COC(=O)c2cccc(N)c2C)cc1
InChIInChI=1S/C16H17NO3/c1-11-14(4-3-5-15(11)17)16(18)20-10-12-6-8-13(19-2)9-7-12/h3-9H,10,17H2,1-2H3
InChIKeyIYBNVPHFXZPRNF-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

(4-carbamoylphenyl)methyl 3-amino-2-methylbenzoate
CID 61321139
(4-methoxyphenyl)methyl 3-amino-2-pentanoyloxybenzoate
CID 57281587
2-methoxyethyl 3-amino-2-methylbenzoate
CID 19804739
(4-methoxyphenyl)methyl 3-methoxynaphthalene-2-carboxylate
CID 16578220
(3-chloro-4-fluorophenyl)methyl 3-amino-2-methylbenzoate
CID 103040739
(4-methoxyphenyl)methyl 5-amino-2-methylbenzoate
CID 61310472
(4-methoxyphenyl)methyl 2-chloro-3,4-dimethylbenzoate
CID 58373857
(4-methoxyphenyl)methyl 4-amino-2,5-difluorobenzoate
CID 104700445
(2-fluoro-3-methoxyphenyl)methyl 3-amino-2-methylbenzoate
CID 104794373
benzyl 3-amino-2-methoxybenzoate;hydrochloride
CID 67245943
3-amino-N-(4-methoxyphenyl)-2-methylbenzamide
CID 16787137
(4-methoxyphenyl)methyl 5-amino-2-hydroxybenzoate
CID 61303104

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl 3-amino-2-methylbenzoate?
The IUPAC name of (4-methoxyphenyl)methyl 3-amino-2-methylbenzoate (CID 61308912) is (4-methoxyphenyl)methyl 3-amino-2-methylbenzoate.
What is the SMILES notation for (4-methoxyphenyl)methyl 3-amino-2-methylbenzoate?
The canonical SMILES for (4-methoxyphenyl)methyl 3-amino-2-methylbenzoate is COc1ccc(COC(=O)c2cccc(N)c2C)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl 3-amino-2-methylbenzoate?
The InChIKey is IYBNVPHFXZPRNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-11-14(4-3-5-15(11)17)16(18)20-10-12-6-8-13(19-2)9-7-12/h3-9H,10,17H2,1-2H3.
What are the key properties of (4-methoxyphenyl)methyl 3-amino-2-methylbenzoate?
(4-methoxyphenyl)methyl 3-amino-2-methylbenzoate 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 (4-methoxyphenyl)methyl 3-amino-2-methylbenzoate is sourced from PubChem (CID 61308912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).