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

C16H17NO3 — CID 60730922

IUPAC(3-methoxyphenyl)methyl 3-amino-4-methylbenzoate
SMILESCOc1cccc(COC(=O)c2ccc(C)c(N)c2)c1
InChIInChI=1S/C16H17NO3/c1-11-6-7-13(9-15(11)17)16(18)20-10-12-4-3-5-14(8-12)19-2/h3-9H,10,17H2,1-2H3
InChIKeyGPRHSENQVVSTNV-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.94
Rot. Bonds4

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

(3-methoxyphenyl)methyl 3-amino-4-methylbenzoate (PubChem CID 60730922) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is (3-methoxyphenyl)methyl 3-amino-4-methylbenzoate.

Molecular Properties

Compound Name(3-methoxyphenyl)methyl 3-amino-4-methylbenzoate
PubChem CID60730922
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name(3-methoxyphenyl)methyl 3-amino-4-methylbenzoate
SMILESCOc1cccc(COC(=O)c2ccc(C)c(N)c2)c1
InChIInChI=1S/C16H17NO3/c1-11-6-7-13(9-15(11)17)16(18)20-10-12-4-3-5-14(8-12)19-2/h3-9H,10,17H2,1-2H3
InChIKeyGPRHSENQVVSTNV-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

(3-fluorophenyl)methyl 3-amino-4-methylbenzoate
CID 60665478
3-amino-N-[(3-methoxyphenyl)methyl]-4-methylbenzamide
CID 60873375
(3-methoxyphenyl)methyl 2,3-dihydro-1H-isoindole-5-carboxylate
CID 103999589
(3-methoxyphenyl)methyl 4-(methylsulfonylmethyl)benzoate
CID 42404752
(3-chlorophenyl)methyl 3-methoxybenzoate
CID 91715053
(4-fluorophenyl)methyl 3-amino-4-methylbenzoate
CID 60665526
(3-methoxyphenyl)methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 27010764
(2,6-dichlorophenyl)methyl 3-amino-4-methylbenzoate
CID 60665539
(3-methoxyphenyl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 16569914
(3-methoxyphenyl)methyl 3-(dimethylsulfamoyl)-4-methoxybenzoate
CID 55331142
(3-chlorophenyl)methyl 4-amino-3-methylbenzoate
CID 61320679
(4-cyanophenyl)methyl 3-amino-4-methylbenzoate
CID 60665494

Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl)methyl 3-amino-4-methylbenzoate?
The IUPAC name of (3-methoxyphenyl)methyl 3-amino-4-methylbenzoate (CID 60730922) is (3-methoxyphenyl)methyl 3-amino-4-methylbenzoate.
What is the SMILES notation for (3-methoxyphenyl)methyl 3-amino-4-methylbenzoate?
The canonical SMILES for (3-methoxyphenyl)methyl 3-amino-4-methylbenzoate is COc1cccc(COC(=O)c2ccc(C)c(N)c2)c1.
What is the InChIKey of (3-methoxyphenyl)methyl 3-amino-4-methylbenzoate?
The InChIKey is GPRHSENQVVSTNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-11-6-7-13(9-15(11)17)16(18)20-10-12-4-3-5-14(8-12)19-2/h3-9H,10,17H2,1-2H3.
What are the key properties of (3-methoxyphenyl)methyl 3-amino-4-methylbenzoate?
(3-methoxyphenyl)methyl 3-amino-4-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 (3-methoxyphenyl)methyl 3-amino-4-methylbenzoate is sourced from PubChem (CID 60730922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).