tert-butyl 2,3-diamino-5-methylbenzoate

C12H18N2O2 — CID 81443568

IUPACtert-butyl 2,3-diamino-5-methylbenzoate
SMILESCc1cc(N)c(N)c(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C12H18N2O2/c1-7-5-8(10(14)9(13)6-7)11(15)16-12(2,3)4/h5-6H,13-14H2,1-4H3
InChIKeyUVLBXKQCHIRRAU-UHFFFAOYSA-N
MW222.29 g/mol
LogP2.11
Rot. Bonds1

About tert-butyl 2,3-diamino-5-methylbenzoate

tert-butyl 2,3-diamino-5-methylbenzoate (PubChem CID 81443568) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is tert-butyl 2,3-diamino-5-methylbenzoate.

Molecular Properties

Compound Nametert-butyl 2,3-diamino-5-methylbenzoate
PubChem CID81443568
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Nametert-butyl 2,3-diamino-5-methylbenzoate
SMILESCc1cc(N)c(N)c(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C12H18N2O2/c1-7-5-8(10(14)9(13)6-7)11(15)16-12(2,3)4/h5-6H,13-14H2,1-4H3
InChIKeyUVLBXKQCHIRRAU-UHFFFAOYSA-N
XLogP2.11
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 5-amino-2,4-dimethylbenzoate
CID 102706046
ditert-butyl 2,5-dimethylbenzene-1,4-dicarboxylate
CID 4229880
tert-butyl 3-amino-5-hydroxy-2-methylbenzoate
CID 133056466
tert-butyl 5-methyl-2-sulfamoylbenzoate
CID 141088052
tert-butyl 2-amino-5-hydroxybenzoate
CID 61405747
2-O-tert-butyl 4-O-methyl 3-amino-6-methyl-1-oxidopyridin-1-ium-2,4-dicarboxylate
CID 71224690
methyl 2-amino-3,5-dimethylbenzoate
CID 10702497
4,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 69126225
tert-butyl 2,5-diaminopyridine-3-carboxylate
CID 133055490
3-O-tert-butyl 1-O-methyl 4-amino-5-methyl-6-nitrobenzene-1,3-dicarboxylate
CID 151708912
(3-methylcyclohexyl) 2,3-diamino-5-methylbenzoate
CID 81444238
tert-butyl 2-amino-4-sulfamoylbenzoate
CID 66935050

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,3-diamino-5-methylbenzoate?
The IUPAC name of tert-butyl 2,3-diamino-5-methylbenzoate (CID 81443568) is tert-butyl 2,3-diamino-5-methylbenzoate.
What is the SMILES notation for tert-butyl 2,3-diamino-5-methylbenzoate?
The canonical SMILES for tert-butyl 2,3-diamino-5-methylbenzoate is Cc1cc(N)c(N)c(C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 2,3-diamino-5-methylbenzoate?
The InChIKey is UVLBXKQCHIRRAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-7-5-8(10(14)9(13)6-7)11(15)16-12(2,3)4/h5-6H,13-14H2,1-4H3.
What are the key properties of tert-butyl 2,3-diamino-5-methylbenzoate?
tert-butyl 2,3-diamino-5-methylbenzoate has a molecular weight of 222.29 g/mol, XLogP of 2.11, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,3-diamino-5-methylbenzoate is sourced from PubChem (CID 81443568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).