methyl 3-amino-2-methoxy-5-propan-2-ylbenzoate

C12H17NO3 — CID 50882291

IUPACmethyl 3-amino-2-methoxy-5-propan-2-ylbenzoate
SMILESCOC(=O)c1cc(C(C)C)cc(N)c1OC
InChIInChI=1S/C12H17NO3/c1-7(2)8-5-9(12(14)16-4)11(15-3)10(13)6-8/h5-7H,13H2,1-4H3
InChIKeyBVSKIFHMAQILLN-UHFFFAOYSA-N
MW223.27 g/mol
LogP2.19
Rot. Bonds3

About methyl 3-amino-2-methoxy-5-propan-2-ylbenzoate

methyl 3-amino-2-methoxy-5-propan-2-ylbenzoate (PubChem CID 50882291) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is methyl 3-amino-2-methoxy-5-propan-2-ylbenzoate.

Molecular Properties

Compound Namemethyl 3-amino-2-methoxy-5-propan-2-ylbenzoate
PubChem CID50882291
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Namemethyl 3-amino-2-methoxy-5-propan-2-ylbenzoate
SMILESCOC(=O)c1cc(C(C)C)cc(N)c1OC
InChIInChI=1S/C12H17NO3/c1-7(2)8-5-9(12(14)16-4)11(15-3)10(13)6-8/h5-7H,13H2,1-4H3
InChIKeyBVSKIFHMAQILLN-UHFFFAOYSA-N
XLogP2.19
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 52.19
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

dimethyl 4,5-diaminobenzene-1,2-dicarboxylate
CID 14574480
methyl 5-(4-aminobutan-2-yl)-3-fluoro-2-methoxybenzoate
CID 117391059
3-chloro-2-methoxy-5-propan-2-ylbenzohydrazide
CID 50882310
methyl 3-amino-2-methoxy-5-octoxybenzoate
CID 102129400
3-amino-5-propan-2-ylphthalic acid
CID 100942385
1-(3-chloro-2-methoxy-5-propan-2-ylphenyl)ethanone
CID 83892755
methyl 3-amino-4-hydroxy-2-methoxy-5-methylbenzoate
CID 84734505
3-(methanesulfonamido)-2-methoxy-5-propan-2-ylbenzamide
CID 66769044
methyl 2-amino-4-methoxy-5-propan-2-yloxybenzoate
CID 84799543
methyl 2-amino-4,5-di(propan-2-yloxy)benzoate
CID 82553168
methyl 3-fluoro-5-propan-2-ylbenzoate
CID 103186417
dimethyl 2,3-dimethoxybenzene-1,4-dicarboxylate
CID 10682339

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-methoxy-5-propan-2-ylbenzoate?
The IUPAC name of methyl 3-amino-2-methoxy-5-propan-2-ylbenzoate (CID 50882291) is methyl 3-amino-2-methoxy-5-propan-2-ylbenzoate.
What is the SMILES notation for methyl 3-amino-2-methoxy-5-propan-2-ylbenzoate?
The canonical SMILES for methyl 3-amino-2-methoxy-5-propan-2-ylbenzoate is COC(=O)c1cc(C(C)C)cc(N)c1OC.
What is the InChIKey of methyl 3-amino-2-methoxy-5-propan-2-ylbenzoate?
The InChIKey is BVSKIFHMAQILLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-7(2)8-5-9(12(14)16-4)11(15-3)10(13)6-8/h5-7H,13H2,1-4H3.
What are the key properties of methyl 3-amino-2-methoxy-5-propan-2-ylbenzoate?
methyl 3-amino-2-methoxy-5-propan-2-ylbenzoate has a molecular weight of 223.27 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-methoxy-5-propan-2-ylbenzoate is sourced from PubChem (CID 50882291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).