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

C19H29ClN2O — CID 22907290

IUPAC(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-pyrrolidin-1-ylmethanimine;hydrochloride
SMILESCl.[H]/N=C(/c1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2)N1CCCC1
InChIInChI=1S/C19H28N2O.ClH/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;1H/b20-17-;
InChIKeyFVDALABVQJXZAA-BZHDPTRRSA-N
MW336.91 g/mol
LogP4.50
Rot. Bonds1

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

(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-pyrrolidin-1-ylmethanimine;hydrochloride (PubChem CID 22907290) has the molecular formula C19H29ClN2O and a molecular weight of 336.91 g/mol. Its IUPAC name is (7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-pyrrolidin-1-ylmethanimine;hydrochloride.

Molecular Properties

Compound Name(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-pyrrolidin-1-ylmethanimine;hydrochloride
PubChem CID22907290
Molecular FormulaC19H29ClN2O
Molecular Weight336.91 g/mol
Exact Mass336.20
IUPAC Name(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-pyrrolidin-1-ylmethanimine;hydrochloride
SMILESCl.[H]/N=C(/c1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2)N1CCCC1
InChIInChI=1S/C19H28N2O.ClH/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;1H/b20-17-;
InChIKeyFVDALABVQJXZAA-BZHDPTRRSA-N
XLogP4.50
TPSA36.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.91
LogP ≤ 54.50
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;hydrochloride?
The IUPAC name of (7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-pyrrolidin-1-ylmethanimine;hydrochloride (CID 22907290) is (7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-pyrrolidin-1-ylmethanimine;hydrochloride.
What is the SMILES notation for (7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-pyrrolidin-1-ylmethanimine;hydrochloride?
The canonical SMILES for (7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-pyrrolidin-1-ylmethanimine;hydrochloride is Cl.[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;hydrochloride?
The InChIKey is FVDALABVQJXZAA-BZHDPTRRSA-N. The full InChI is InChI=1S/C19H28N2O.ClH/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;1H/b20-17-;.
What are the key properties of (7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-pyrrolidin-1-ylmethanimine;hydrochloride?
(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-pyrrolidin-1-ylmethanimine;hydrochloride has a molecular weight of 336.91 g/mol, XLogP of 4.50, 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;hydrochloride is sourced from PubChem (CID 22907290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).