2-N-(2-ethoxy-2-methylpropyl)-3-methylbenzene-1,2-diamine

C13H22N2O — CID 114940564

IUPAC2-N-(2-ethoxy-2-methylpropyl)-3-methylbenzene-1,2-diamine
SMILESCCOC(C)(C)CNc1c(C)cccc1N
InChIInChI=1S/C13H22N2O/c1-5-16-13(3,4)9-15-12-10(2)7-6-8-11(12)14/h6-8,15H,5,9,14H2,1-4H3
InChIKeyDKWRRFLLDFADAU-UHFFFAOYSA-N
MW222.33 g/mol
LogP2.80
Rot. Bonds5

About 2-N-(2-ethoxy-2-methylpropyl)-3-methylbenzene-1,2-diamine

2-N-(2-ethoxy-2-methylpropyl)-3-methylbenzene-1,2-diamine (PubChem CID 114940564) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 2-N-(2-ethoxy-2-methylpropyl)-3-methylbenzene-1,2-diamine.

Molecular Properties

Compound Name2-N-(2-ethoxy-2-methylpropyl)-3-methylbenzene-1,2-diamine
PubChem CID114940564
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name2-N-(2-ethoxy-2-methylpropyl)-3-methylbenzene-1,2-diamine
SMILESCCOC(C)(C)CNc1c(C)cccc1N
InChIInChI=1S/C13H22N2O/c1-5-16-13(3,4)9-15-12-10(2)7-6-8-11(12)14/h6-8,15H,5,9,14H2,1-4H3
InChIKeyDKWRRFLLDFADAU-UHFFFAOYSA-N
XLogP2.80
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-(2-ethoxy-2-methylpropyl)-3-methylbenzene-1,2-diamine?
The IUPAC name of 2-N-(2-ethoxy-2-methylpropyl)-3-methylbenzene-1,2-diamine (CID 114940564) is 2-N-(2-ethoxy-2-methylpropyl)-3-methylbenzene-1,2-diamine.
What is the SMILES notation for 2-N-(2-ethoxy-2-methylpropyl)-3-methylbenzene-1,2-diamine?
The canonical SMILES for 2-N-(2-ethoxy-2-methylpropyl)-3-methylbenzene-1,2-diamine is CCOC(C)(C)CNc1c(C)cccc1N.
What is the InChIKey of 2-N-(2-ethoxy-2-methylpropyl)-3-methylbenzene-1,2-diamine?
The InChIKey is DKWRRFLLDFADAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c1-5-16-13(3,4)9-15-12-10(2)7-6-8-11(12)14/h6-8,15H,5,9,14H2,1-4H3.
What are the key properties of 2-N-(2-ethoxy-2-methylpropyl)-3-methylbenzene-1,2-diamine?
2-N-(2-ethoxy-2-methylpropyl)-3-methylbenzene-1,2-diamine has a molecular weight of 222.33 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-ethoxy-2-methylpropyl)-3-methylbenzene-1,2-diamine is sourced from PubChem (CID 114940564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).