2-(1-benzofuran-5-yl)-1-cyclobutyl-N-methylethanamine;1-(1-benzofuran-5-yl)-N-methylpentan-2-amine

C29H38N2O2 — CID 168925996

IUPAC2-(1-benzofuran-5-yl)-1-cyclobutyl-N-methylethanamine;1-(1-benzofuran-5-yl)-N-methylpentan-2-amine
SMILESCCCC(Cc1ccc2occc2c1)NC.CNC(Cc1ccc2occc2c1)C1CCC1
InChIInChI=1S/C15H19NO.C14H19NO/c1-16-14(12-3-2-4-12)10-11-5-6-15-13(9-11)7-8-17-15;1-3-4-13(15-2)10-11-5-6-14-12(9-11)7-8-16-14/h5-9,12,14,16H,2-4,10H2,1H3;5-9,13,15H,3-4,10H2,1-2H3
InChIKeyWFWQUXFLRSGZCP-UHFFFAOYSA-N
MW446.64 g/mol
LogP6.73
Rot. Bonds9

About 2-(1-benzofuran-5-yl)-1-cyclobutyl-N-methylethanamine;1-(1-benzofuran-5-yl)-N-methylpentan-2-amine

2-(1-benzofuran-5-yl)-1-cyclobutyl-N-methylethanamine;1-(1-benzofuran-5-yl)-N-methylpentan-2-amine (PubChem CID 168925996) has the molecular formula C29H38N2O2 and a molecular weight of 446.64 g/mol. Its IUPAC name is 2-(1-benzofuran-5-yl)-1-cyclobutyl-N-methylethanamine;1-(1-benzofuran-5-yl)-N-methylpentan-2-amine.

Molecular Properties

Compound Name2-(1-benzofuran-5-yl)-1-cyclobutyl-N-methylethanamine;1-(1-benzofuran-5-yl)-N-methylpentan-2-amine
PubChem CID168925996
Molecular FormulaC29H38N2O2
Molecular Weight446.64 g/mol
Exact Mass446.29
IUPAC Name2-(1-benzofuran-5-yl)-1-cyclobutyl-N-methylethanamine;1-(1-benzofuran-5-yl)-N-methylpentan-2-amine
SMILESCCCC(Cc1ccc2occc2c1)NC.CNC(Cc1ccc2occc2c1)C1CCC1
InChIInChI=1S/C15H19NO.C14H19NO/c1-16-14(12-3-2-4-12)10-11-5-6-15-13(9-11)7-8-17-15;1-3-4-13(15-2)10-11-5-6-14-12(9-11)7-8-16-14/h5-9,12,14,16H,2-4,10H2,1H3;5-9,13,15H,3-4,10H2,1-2H3
InChIKeyWFWQUXFLRSGZCP-UHFFFAOYSA-N
XLogP6.73
TPSA50.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.64
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-5-yl)-1-cyclobutyl-N-methylethanamine;1-(1-benzofuran-5-yl)-N-methylpentan-2-amine?
The IUPAC name of 2-(1-benzofuran-5-yl)-1-cyclobutyl-N-methylethanamine;1-(1-benzofuran-5-yl)-N-methylpentan-2-amine (CID 168925996) is 2-(1-benzofuran-5-yl)-1-cyclobutyl-N-methylethanamine;1-(1-benzofuran-5-yl)-N-methylpentan-2-amine.
What is the SMILES notation for 2-(1-benzofuran-5-yl)-1-cyclobutyl-N-methylethanamine;1-(1-benzofuran-5-yl)-N-methylpentan-2-amine?
The canonical SMILES for 2-(1-benzofuran-5-yl)-1-cyclobutyl-N-methylethanamine;1-(1-benzofuran-5-yl)-N-methylpentan-2-amine is CCCC(Cc1ccc2occc2c1)NC.CNC(Cc1ccc2occc2c1)C1CCC1.
What is the InChIKey of 2-(1-benzofuran-5-yl)-1-cyclobutyl-N-methylethanamine;1-(1-benzofuran-5-yl)-N-methylpentan-2-amine?
The InChIKey is WFWQUXFLRSGZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO.C14H19NO/c1-16-14(12-3-2-4-12)10-11-5-6-15-13(9-11)7-8-17-15;1-3-4-13(15-2)10-11-5-6-14-12(9-11)7-8-16-14/h5-9,12,14,16H,2-4,10H2,1H3;5-9,13,15H,3-4,10H2,1-2H3.
What are the key properties of 2-(1-benzofuran-5-yl)-1-cyclobutyl-N-methylethanamine;1-(1-benzofuran-5-yl)-N-methylpentan-2-amine?
2-(1-benzofuran-5-yl)-1-cyclobutyl-N-methylethanamine;1-(1-benzofuran-5-yl)-N-methylpentan-2-amine has a molecular weight of 446.64 g/mol, XLogP of 6.73, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-5-yl)-1-cyclobutyl-N-methylethanamine;1-(1-benzofuran-5-yl)-N-methylpentan-2-amine is sourced from PubChem (CID 168925996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).