3-(2,2-dimethyl-3H-1-benzofuran-7-yl)-N-propylprop-2-en-1-amine

C16H23NO — CID 79348474

IUPAC3-(2,2-dimethyl-3H-1-benzofuran-7-yl)-N-propylprop-2-en-1-amine
SMILESCCCNCC=Cc1cccc2c1OC(C)(C)C2
InChIInChI=1S/C16H23NO/c1-4-10-17-11-6-9-13-7-5-8-14-12-16(2,3)18-15(13)14/h5-9,17H,4,10-12H2,1-3H3
InChIKeyWNDPQRJPTHVOCX-UHFFFAOYSA-N
MW245.37 g/mol
LogP3.41
Rot. Bonds5

About 3-(2,2-dimethyl-3H-1-benzofuran-7-yl)-N-propylprop-2-en-1-amine

3-(2,2-dimethyl-3H-1-benzofuran-7-yl)-N-propylprop-2-en-1-amine (PubChem CID 79348474) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is 3-(2,2-dimethyl-3H-1-benzofuran-7-yl)-N-propylprop-2-en-1-amine.

Molecular Properties

Compound Name3-(2,2-dimethyl-3H-1-benzofuran-7-yl)-N-propylprop-2-en-1-amine
PubChem CID79348474
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name3-(2,2-dimethyl-3H-1-benzofuran-7-yl)-N-propylprop-2-en-1-amine
SMILESCCCNCC=Cc1cccc2c1OC(C)(C)C2
InChIInChI=1S/C16H23NO/c1-4-10-17-11-6-9-13-7-5-8-14-12-16(2,3)18-15(13)14/h5-9,17H,4,10-12H2,1-3H3
InChIKeyWNDPQRJPTHVOCX-UHFFFAOYSA-N
XLogP3.41
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 53.41
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-(2,2-dimethyl-3H-1-benzofuran-7-yl)-N-propylprop-2-en-1-amine?
The IUPAC name of 3-(2,2-dimethyl-3H-1-benzofuran-7-yl)-N-propylprop-2-en-1-amine (CID 79348474) is 3-(2,2-dimethyl-3H-1-benzofuran-7-yl)-N-propylprop-2-en-1-amine.
What is the SMILES notation for 3-(2,2-dimethyl-3H-1-benzofuran-7-yl)-N-propylprop-2-en-1-amine?
The canonical SMILES for 3-(2,2-dimethyl-3H-1-benzofuran-7-yl)-N-propylprop-2-en-1-amine is CCCNCC=Cc1cccc2c1OC(C)(C)C2.
What is the InChIKey of 3-(2,2-dimethyl-3H-1-benzofuran-7-yl)-N-propylprop-2-en-1-amine?
The InChIKey is WNDPQRJPTHVOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO/c1-4-10-17-11-6-9-13-7-5-8-14-12-16(2,3)18-15(13)14/h5-9,17H,4,10-12H2,1-3H3.
What are the key properties of 3-(2,2-dimethyl-3H-1-benzofuran-7-yl)-N-propylprop-2-en-1-amine?
3-(2,2-dimethyl-3H-1-benzofuran-7-yl)-N-propylprop-2-en-1-amine has a molecular weight of 245.37 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethyl-3H-1-benzofuran-7-yl)-N-propylprop-2-en-1-amine is sourced from PubChem (CID 79348474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).