3-(3,3-dimethyl-1-phenyl-2-benzofuran-1-yl)-N-methylpropan-1-amine

C20H25NO — CID 23573

IUPAC3-(3,3-dimethyl-1-phenyl-2-benzofuran-1-yl)-N-methylpropan-1-amine
SMILESCNCCCC1(c2ccccc2)OC(C)(C)c2ccccc21
InChIInChI=1S/C20H25NO/c1-19(2)17-12-7-8-13-18(17)20(22-19,14-9-15-21-3)16-10-5-4-6-11-16/h4-8,10-13,21H,9,14-15H2,1-3H3
InChIKeyLJBBMCNHIUJBDU-UHFFFAOYSA-N
MW295.43 g/mol
LogP4.20
Rot. Bonds5

About 3-(3,3-dimethyl-1-phenyl-2-benzofuran-1-yl)-N-methylpropan-1-amine

3-(3,3-dimethyl-1-phenyl-2-benzofuran-1-yl)-N-methylpropan-1-amine (PubChem CID 23573) has the molecular formula C20H25NO and a molecular weight of 295.43 g/mol. Its IUPAC name is 3-(3,3-dimethyl-1-phenyl-2-benzofuran-1-yl)-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-(3,3-dimethyl-1-phenyl-2-benzofuran-1-yl)-N-methylpropan-1-amine
PubChem CID23573
Molecular FormulaC20H25NO
Molecular Weight295.43 g/mol
Exact Mass295.19
IUPAC Name3-(3,3-dimethyl-1-phenyl-2-benzofuran-1-yl)-N-methylpropan-1-amine
SMILESCNCCCC1(c2ccccc2)OC(C)(C)c2ccccc21
InChIInChI=1S/C20H25NO/c1-19(2)17-12-7-8-13-18(17)20(22-19,14-9-15-21-3)16-10-5-4-6-11-16/h4-8,10-13,21H,9,14-15H2,1-3H3
InChIKeyLJBBMCNHIUJBDU-UHFFFAOYSA-N
XLogP4.20
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethyl-1-phenyl-2-benzofuran-1-yl)-N-methylpropan-1-amine?
The IUPAC name of 3-(3,3-dimethyl-1-phenyl-2-benzofuran-1-yl)-N-methylpropan-1-amine (CID 23573) is 3-(3,3-dimethyl-1-phenyl-2-benzofuran-1-yl)-N-methylpropan-1-amine.
What is the SMILES notation for 3-(3,3-dimethyl-1-phenyl-2-benzofuran-1-yl)-N-methylpropan-1-amine?
The canonical SMILES for 3-(3,3-dimethyl-1-phenyl-2-benzofuran-1-yl)-N-methylpropan-1-amine is CNCCCC1(c2ccccc2)OC(C)(C)c2ccccc21.
What is the InChIKey of 3-(3,3-dimethyl-1-phenyl-2-benzofuran-1-yl)-N-methylpropan-1-amine?
The InChIKey is LJBBMCNHIUJBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO/c1-19(2)17-12-7-8-13-18(17)20(22-19,14-9-15-21-3)16-10-5-4-6-11-16/h4-8,10-13,21H,9,14-15H2,1-3H3.
What are the key properties of 3-(3,3-dimethyl-1-phenyl-2-benzofuran-1-yl)-N-methylpropan-1-amine?
3-(3,3-dimethyl-1-phenyl-2-benzofuran-1-yl)-N-methylpropan-1-amine has a molecular weight of 295.43 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethyl-1-phenyl-2-benzofuran-1-yl)-N-methylpropan-1-amine is sourced from PubChem (CID 23573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).