methyl 2-amino-3-methyl-4-(propan-2-yloxymethyl)benzoate

C13H19NO3 — CID 65435401

IUPACmethyl 2-amino-3-methyl-4-(propan-2-yloxymethyl)benzoate
SMILESCOC(=O)c1ccc(COC(C)C)c(C)c1N
InChIInChI=1S/C13H19NO3/c1-8(2)17-7-10-5-6-11(13(15)16-4)12(14)9(10)3/h5-6,8H,7,14H2,1-4H3
InChIKeyQSJBANPUKLKQMY-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.29
Rot. Bonds4

About methyl 2-amino-3-methyl-4-(propan-2-yloxymethyl)benzoate

methyl 2-amino-3-methyl-4-(propan-2-yloxymethyl)benzoate (PubChem CID 65435401) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is methyl 2-amino-3-methyl-4-(propan-2-yloxymethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-3-methyl-4-(propan-2-yloxymethyl)benzoate
PubChem CID65435401
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Namemethyl 2-amino-3-methyl-4-(propan-2-yloxymethyl)benzoate
SMILESCOC(=O)c1ccc(COC(C)C)c(C)c1N
InChIInChI=1S/C13H19NO3/c1-8(2)17-7-10-5-6-11(13(15)16-4)12(14)9(10)3/h5-6,8H,7,14H2,1-4H3
InChIKeyQSJBANPUKLKQMY-UHFFFAOYSA-N
XLogP2.29
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.29
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

propyl 2-amino-3-methyl-4-(propan-2-yloxymethyl)benzoate
CID 65435400
propan-2-yl 2-amino-3-methyl-4-[(2-methylpropan-2-yl)oxymethyl]benzoate
CID 79547960
methyl 2-amino-4-hydroxy-3-methylbenzoate
CID 131285630
ethyl 2-amino-4-(2-ethoxyethoxymethyl)-3-methylbenzoate
CID 79071349
propyl 2-amino-4-(2-ethoxyethoxymethyl)-3-methylbenzoate
CID 79082161
methyl 2-amino-3-methyl-4-nitrobenzoate
CID 131397015
methyl 2-amino-3-methyl-4-prop-1-ynylbenzoate
CID 146425155
methyl 3-amino-4-hydroxy-2-methylbenzoate
CID 84768345
dimethyl 2-amino-4-methylbenzene-1,3-dicarboxylate
CID 70548009
2-methyl-1,3-bis(propan-2-yloxymethyl)benzene
CID 101195448
methyl 2-(2-aminopropyl)-5-methylbenzoate
CID 91392427
methyl 2-amino-3-fluoro-4-methylbenzoate;hydrochloride
CID 135309344

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-methyl-4-(propan-2-yloxymethyl)benzoate?
The IUPAC name of methyl 2-amino-3-methyl-4-(propan-2-yloxymethyl)benzoate (CID 65435401) is methyl 2-amino-3-methyl-4-(propan-2-yloxymethyl)benzoate.
What is the SMILES notation for methyl 2-amino-3-methyl-4-(propan-2-yloxymethyl)benzoate?
The canonical SMILES for methyl 2-amino-3-methyl-4-(propan-2-yloxymethyl)benzoate is COC(=O)c1ccc(COC(C)C)c(C)c1N.
What is the InChIKey of methyl 2-amino-3-methyl-4-(propan-2-yloxymethyl)benzoate?
The InChIKey is QSJBANPUKLKQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-8(2)17-7-10-5-6-11(13(15)16-4)12(14)9(10)3/h5-6,8H,7,14H2,1-4H3.
What are the key properties of methyl 2-amino-3-methyl-4-(propan-2-yloxymethyl)benzoate?
methyl 2-amino-3-methyl-4-(propan-2-yloxymethyl)benzoate has a molecular weight of 237.30 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-methyl-4-(propan-2-yloxymethyl)benzoate is sourced from PubChem (CID 65435401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).