(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-pyrrolidin-1-ylmethanimine

C19H28N2O — CID 10637982

IUPAC(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-pyrrolidin-1-ylmethanimine
SMILES[H]/N=C(/c1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2)N1CCCC1
InChIInChI=1S/C19H28N2O/c1-18(2,3)14-10-13(17(20)21-8-6-7-9-21)11-15-16(14)22-12-19(15,4)5/h10-11,20H,6-9,12H2,1-5H3/b20-17-
InChIKeyMVJXCZVBDMHVDY-JZJYNLBNSA-N
MW300.45 g/mol
LogP4.08
Rot. Bonds1

About (7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-pyrrolidin-1-ylmethanimine

(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-pyrrolidin-1-ylmethanimine (PubChem CID 10637982) has the molecular formula C19H28N2O and a molecular weight of 300.45 g/mol. Its IUPAC name is (7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-pyrrolidin-1-ylmethanimine.

Molecular Properties

Compound Name(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-pyrrolidin-1-ylmethanimine
PubChem CID10637982
Molecular FormulaC19H28N2O
Molecular Weight300.45 g/mol
Exact Mass300.22
IUPAC Name(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-pyrrolidin-1-ylmethanimine
SMILES[H]/N=C(/c1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2)N1CCCC1
InChIInChI=1S/C19H28N2O/c1-18(2,3)14-10-13(17(20)21-8-6-7-9-21)11-15-16(14)22-12-19(15,4)5/h10-11,20H,6-9,12H2,1-5H3/b20-17-
InChIKeyMVJXCZVBDMHVDY-JZJYNLBNSA-N
XLogP4.08
TPSA36.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-pyrrolidin-1-ylmethanimine?
The IUPAC name of (7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-pyrrolidin-1-ylmethanimine (CID 10637982) is (7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-pyrrolidin-1-ylmethanimine.
What is the SMILES notation for (7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-pyrrolidin-1-ylmethanimine?
The canonical SMILES for (7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-pyrrolidin-1-ylmethanimine is [H]/N=C(/c1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2)N1CCCC1.
What is the InChIKey of (7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-pyrrolidin-1-ylmethanimine?
The InChIKey is MVJXCZVBDMHVDY-JZJYNLBNSA-N. The full InChI is InChI=1S/C19H28N2O/c1-18(2,3)14-10-13(17(20)21-8-6-7-9-21)11-15-16(14)22-12-19(15,4)5/h10-11,20H,6-9,12H2,1-5H3/b20-17-.
What are the key properties of (7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-pyrrolidin-1-ylmethanimine?
(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-pyrrolidin-1-ylmethanimine has a molecular weight of 300.45 g/mol, XLogP of 4.08, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-pyrrolidin-1-ylmethanimine is sourced from PubChem (CID 10637982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).