tert-butyl 2-(4,4-diaminocyclohexa-1,5-dien-1-yl)benzoate;methane

C18H26N2O2 — CID 174406182

IUPACtert-butyl 2-(4,4-diaminocyclohexa-1,5-dien-1-yl)benzoate;methane
SMILESC.CC(C)(C)OC(=O)c1ccccc1C1=CCC(N)(N)C=C1
InChIInChI=1S/C17H22N2O2.CH4/c1-16(2,3)21-15(20)14-7-5-4-6-13(14)12-8-10-17(18,19)11-9-12;/h4-10H,11,18-19H2,1-3H3;1H4
InChIKeyXGWUNLIXTBANDH-UHFFFAOYSA-N
MW302.42 g/mol
LogP3.23
Rot. Bonds2

About tert-butyl 2-(4,4-diaminocyclohexa-1,5-dien-1-yl)benzoate;methane

tert-butyl 2-(4,4-diaminocyclohexa-1,5-dien-1-yl)benzoate;methane (PubChem CID 174406182) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is tert-butyl 2-(4,4-diaminocyclohexa-1,5-dien-1-yl)benzoate;methane.

Molecular Properties

Compound Nametert-butyl 2-(4,4-diaminocyclohexa-1,5-dien-1-yl)benzoate;methane
PubChem CID174406182
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Nametert-butyl 2-(4,4-diaminocyclohexa-1,5-dien-1-yl)benzoate;methane
SMILESC.CC(C)(C)OC(=O)c1ccccc1C1=CCC(N)(N)C=C1
InChIInChI=1S/C17H22N2O2.CH4/c1-16(2,3)21-15(20)14-7-5-4-6-13(14)12-8-10-17(18,19)11-9-12;/h4-10H,11,18-19H2,1-3H3;1H4
InChIKeyXGWUNLIXTBANDH-UHFFFAOYSA-N
XLogP3.23
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4,4-diaminocyclohexa-1,5-dien-1-yl)benzoate;methane?
The IUPAC name of tert-butyl 2-(4,4-diaminocyclohexa-1,5-dien-1-yl)benzoate;methane (CID 174406182) is tert-butyl 2-(4,4-diaminocyclohexa-1,5-dien-1-yl)benzoate;methane.
What is the SMILES notation for tert-butyl 2-(4,4-diaminocyclohexa-1,5-dien-1-yl)benzoate;methane?
The canonical SMILES for tert-butyl 2-(4,4-diaminocyclohexa-1,5-dien-1-yl)benzoate;methane is C.CC(C)(C)OC(=O)c1ccccc1C1=CCC(N)(N)C=C1.
What is the InChIKey of tert-butyl 2-(4,4-diaminocyclohexa-1,5-dien-1-yl)benzoate;methane?
The InChIKey is XGWUNLIXTBANDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2.CH4/c1-16(2,3)21-15(20)14-7-5-4-6-13(14)12-8-10-17(18,19)11-9-12;/h4-10H,11,18-19H2,1-3H3;1H4.
What are the key properties of tert-butyl 2-(4,4-diaminocyclohexa-1,5-dien-1-yl)benzoate;methane?
tert-butyl 2-(4,4-diaminocyclohexa-1,5-dien-1-yl)benzoate;methane has a molecular weight of 302.42 g/mol, XLogP of 3.23, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4,4-diaminocyclohexa-1,5-dien-1-yl)benzoate;methane is sourced from PubChem (CID 174406182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).