(3-methylphenyl)methyl 2-amino-3-methylbenzoate

C16H17NO2 — CID 60730677

IUPAC(3-methylphenyl)methyl 2-amino-3-methylbenzoate
SMILESCc1cccc(COC(=O)c2cccc(C)c2N)c1
InChIInChI=1S/C16H17NO2/c1-11-5-3-7-13(9-11)10-19-16(18)14-8-4-6-12(2)15(14)17/h3-9H,10,17H2,1-2H3
InChIKeyXYLYBTWUKXLHIO-UHFFFAOYSA-N
MW255.32 g/mol
LogP3.24
Rot. Bonds3

About (3-methylphenyl)methyl 2-amino-3-methylbenzoate

(3-methylphenyl)methyl 2-amino-3-methylbenzoate (PubChem CID 60730677) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is (3-methylphenyl)methyl 2-amino-3-methylbenzoate.

Molecular Properties

Compound Name(3-methylphenyl)methyl 2-amino-3-methylbenzoate
PubChem CID60730677
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Name(3-methylphenyl)methyl 2-amino-3-methylbenzoate
SMILESCc1cccc(COC(=O)c2cccc(C)c2N)c1
InChIInChI=1S/C16H17NO2/c1-11-5-3-7-13(9-11)10-19-16(18)14-8-4-6-12(2)15(14)17/h3-9H,10,17H2,1-2H3
InChIKeyXYLYBTWUKXLHIO-UHFFFAOYSA-N
XLogP3.24
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methylphenoxy)ethyl 2-amino-3-methylbenzoate
CID 30764598
(3-methylphenyl)methyl 5-amino-2,3-dichlorobenzoate
CID 107199230
pyrimidin-2-ylmethyl 2-amino-3-methylbenzoate
CID 62700152
(3-methylphenyl)methyl 5-bromo-2-hydroxybenzoate
CID 7786463
(5-fluoro-2-methylphenyl)methyl 2-amino-3-methylbenzoate
CID 105374623
(3-methylphenyl)methyl 3-hydroxybenzoate
CID 44587285
(3-methylphenyl)methyl 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9133484
(3-chlorophenyl)methyl 2-hydroxy-3-methylbenzoate
CID 7840599
2-hydroxypropyl 2-amino-3-methylbenzoate
CID 65279683
3-(2-amino-3-methylbenzoyl)oxypropanoic acid
CID 63949943
ethoxymethyl 2-amino-3-methylbenzoate
CID 65369778
bromo 2-amino-3-methylbenzoate
CID 174426723

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl)methyl 2-amino-3-methylbenzoate?
The IUPAC name of (3-methylphenyl)methyl 2-amino-3-methylbenzoate (CID 60730677) is (3-methylphenyl)methyl 2-amino-3-methylbenzoate.
What is the SMILES notation for (3-methylphenyl)methyl 2-amino-3-methylbenzoate?
The canonical SMILES for (3-methylphenyl)methyl 2-amino-3-methylbenzoate is Cc1cccc(COC(=O)c2cccc(C)c2N)c1.
What is the InChIKey of (3-methylphenyl)methyl 2-amino-3-methylbenzoate?
The InChIKey is XYLYBTWUKXLHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2/c1-11-5-3-7-13(9-11)10-19-16(18)14-8-4-6-12(2)15(14)17/h3-9H,10,17H2,1-2H3.
What are the key properties of (3-methylphenyl)methyl 2-amino-3-methylbenzoate?
(3-methylphenyl)methyl 2-amino-3-methylbenzoate has a molecular weight of 255.32 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl)methyl 2-amino-3-methylbenzoate is sourced from PubChem (CID 60730677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).