[5-(7-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)-1-methylpyrrolidin-3-yl]methanamine

C16H23ClN2O — CID 117475477

IUPAC[5-(7-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)-1-methylpyrrolidin-3-yl]methanamine
SMILESCN1CC(CN)CC1c1cc(Cl)c2c(c1)CC(C)(C)O2
InChIInChI=1S/C16H23ClN2O/c1-16(2)7-12-5-11(6-13(17)15(12)20-16)14-4-10(8-18)9-19(14)3/h5-6,10,14H,4,7-9,18H2,1-3H3
InChIKeyPINCFVAXHNCTJH-UHFFFAOYSA-N
MW294.83 g/mol
LogP3.01
Rot. Bonds2

About [5-(7-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)-1-methylpyrrolidin-3-yl]methanamine

[5-(7-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)-1-methylpyrrolidin-3-yl]methanamine (PubChem CID 117475477) has the molecular formula C16H23ClN2O and a molecular weight of 294.83 g/mol. Its IUPAC name is [5-(7-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)-1-methylpyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[5-(7-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)-1-methylpyrrolidin-3-yl]methanamine
PubChem CID117475477
Molecular FormulaC16H23ClN2O
Molecular Weight294.83 g/mol
Exact Mass294.15
IUPAC Name[5-(7-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)-1-methylpyrrolidin-3-yl]methanamine
SMILESCN1CC(CN)CC1c1cc(Cl)c2c(c1)CC(C)(C)O2
InChIInChI=1S/C16H23ClN2O/c1-16(2)7-12-5-11(6-13(17)15(12)20-16)14-4-10(8-18)9-19(14)3/h5-6,10,14H,4,7-9,18H2,1-3H3
InChIKeyPINCFVAXHNCTJH-UHFFFAOYSA-N
XLogP3.01
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.83
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [5-(7-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)-1-methylpyrrolidin-3-yl]methanamine?
The IUPAC name of [5-(7-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)-1-methylpyrrolidin-3-yl]methanamine (CID 117475477) is [5-(7-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)-1-methylpyrrolidin-3-yl]methanamine.
What is the SMILES notation for [5-(7-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)-1-methylpyrrolidin-3-yl]methanamine?
The canonical SMILES for [5-(7-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)-1-methylpyrrolidin-3-yl]methanamine is CN1CC(CN)CC1c1cc(Cl)c2c(c1)CC(C)(C)O2.
What is the InChIKey of [5-(7-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)-1-methylpyrrolidin-3-yl]methanamine?
The InChIKey is PINCFVAXHNCTJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O/c1-16(2)7-12-5-11(6-13(17)15(12)20-16)14-4-10(8-18)9-19(14)3/h5-6,10,14H,4,7-9,18H2,1-3H3.
What are the key properties of [5-(7-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)-1-methylpyrrolidin-3-yl]methanamine?
[5-(7-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)-1-methylpyrrolidin-3-yl]methanamine has a molecular weight of 294.83 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(7-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)-1-methylpyrrolidin-3-yl]methanamine is sourced from PubChem (CID 117475477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).