methyl 2-amino-4,5-di(propan-2-yloxy)benzoate

C14H21NO4 — CID 82553168

IUPACmethyl 2-amino-4,5-di(propan-2-yloxy)benzoate
SMILESCOC(=O)c1cc(OC(C)C)c(OC(C)C)cc1N
InChIInChI=1S/C14H21NO4/c1-8(2)18-12-6-10(14(16)17-5)11(15)7-13(12)19-9(3)4/h6-9H,15H2,1-5H3
InChIKeyJRSYEEYEYXKLNR-UHFFFAOYSA-N
MW267.32 g/mol
LogP2.63
Rot. Bonds5

About methyl 2-amino-4,5-di(propan-2-yloxy)benzoate

methyl 2-amino-4,5-di(propan-2-yloxy)benzoate (PubChem CID 82553168) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is methyl 2-amino-4,5-di(propan-2-yloxy)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-4,5-di(propan-2-yloxy)benzoate
PubChem CID82553168
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Namemethyl 2-amino-4,5-di(propan-2-yloxy)benzoate
SMILESCOC(=O)c1cc(OC(C)C)c(OC(C)C)cc1N
InChIInChI=1S/C14H21NO4/c1-8(2)18-12-6-10(14(16)17-5)11(15)7-13(12)19-9(3)4/h6-9H,15H2,1-5H3
InChIKeyJRSYEEYEYXKLNR-UHFFFAOYSA-N
XLogP2.63
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-4-methoxy-5-propan-2-yloxybenzoate
CID 84799543
methyl 2-amino-5-propan-2-yloxybenzoate
CID 13052308
methyl 4-amino-5-cyclopropyl-2-propan-2-yloxybenzoate
CID 162370002
methyl 2,5-diamino-4-methoxybenzoate
CID 171030789
(2-amino-4-methoxy-5-propan-2-yloxyphenyl)-(3,4-dimethoxyphenyl)methanone
CID 10569527
dimethyl 4,5-diaminobenzene-1,2-dicarboxylate
CID 14574480
methyl 6-amino-3,4-dimethoxy-2-propan-2-yloxybenzoate
CID 18470661
methyl 2,4-diamino-5-fluorobenzoate
CID 171030778
dimethyl 4-amino-6-chlorobenzene-1,3-dicarboxylate
CID 10824163
dimethyl 2-amino-5-iodobenzene-1,4-dicarboxylate
CID 156788042
methyl 2-amino-5-methoxy-4-(2-methoxyethoxy)benzoate
CID 66876535
methyl 2-amino-4-methyl-5-(trideuteriomethoxy)benzoate
CID 58264306

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4,5-di(propan-2-yloxy)benzoate?
The IUPAC name of methyl 2-amino-4,5-di(propan-2-yloxy)benzoate (CID 82553168) is methyl 2-amino-4,5-di(propan-2-yloxy)benzoate.
What is the SMILES notation for methyl 2-amino-4,5-di(propan-2-yloxy)benzoate?
The canonical SMILES for methyl 2-amino-4,5-di(propan-2-yloxy)benzoate is COC(=O)c1cc(OC(C)C)c(OC(C)C)cc1N.
What is the InChIKey of methyl 2-amino-4,5-di(propan-2-yloxy)benzoate?
The InChIKey is JRSYEEYEYXKLNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-8(2)18-12-6-10(14(16)17-5)11(15)7-13(12)19-9(3)4/h6-9H,15H2,1-5H3.
What are the key properties of methyl 2-amino-4,5-di(propan-2-yloxy)benzoate?
methyl 2-amino-4,5-di(propan-2-yloxy)benzoate has a molecular weight of 267.32 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4,5-di(propan-2-yloxy)benzoate is sourced from PubChem (CID 82553168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).