4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-N-ethylbutan-1-amine

C16H25NO — CID 107294643

IUPAC4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-N-ethylbutan-1-amine
SMILESCCNCCCCc1ccc2c(c1)C(C)(C)CO2
InChIInChI=1S/C16H25NO/c1-4-17-10-6-5-7-13-8-9-15-14(11-13)16(2,3)12-18-15/h8-9,11,17H,4-7,10,12H2,1-3H3
InChIKeyMCRSWZTZDFRJSC-UHFFFAOYSA-N
MW247.38 g/mol
LogP3.29
Rot. Bonds6

About 4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-N-ethylbutan-1-amine

4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-N-ethylbutan-1-amine (PubChem CID 107294643) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is 4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-N-ethylbutan-1-amine.

Molecular Properties

Compound Name4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-N-ethylbutan-1-amine
PubChem CID107294643
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-N-ethylbutan-1-amine
SMILESCCNCCCCc1ccc2c(c1)C(C)(C)CO2
InChIInChI=1S/C16H25NO/c1-4-17-10-6-5-7-13-8-9-15-14(11-13)16(2,3)12-18-15/h8-9,11,17H,4-7,10,12H2,1-3H3
InChIKeyMCRSWZTZDFRJSC-UHFFFAOYSA-N
XLogP3.29
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 53.29
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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Related Compounds

4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-N-(2-methylpropyl)butan-1-amine
CID 107294634
2-(3,3-dimethyl-2H-1-benzofuran-5-yl)ethanamine
CID 82604219
5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylpentan-1-amine
CID 65300764
5-(2,2-dimethyl-3H-1-benzofuran-5-yl)-N-ethylpentan-1-amine
CID 65305304
N-[2-[2-(3,3-dimethyl-2H-1-benzofuran-5-yl)ethoxy]ethyl]-2-methylpropan-2-amine
CID 107294645
6-(3,4-dihydro-2H-chromen-6-yl)-N-ethylhexan-1-amine
CID 65306061
3-(2,3-dihydro-1-benzofuran-5-yl)-N-ethylpropan-1-amine
CID 65446095
N-[5-(3,3-dimethyl-2H-1-benzofuran-5-yl)-3-methylpentyl]cyclopropanamine
CID 107294650
N-ethyl-4-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)butan-1-amine
CID 65303126
5-[4-(ethylamino)butyl]-3,3-dimethyl-1H-indol-2-one
CID 98017086
N-ethyl-4-(4-propylphenyl)butan-1-amine
CID 65305630
1-(3,3-dimethyl-2H-1-benzofuran-5-yl)butane-2-sulfonic acid
CID 154161287

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-N-ethylbutan-1-amine?
The IUPAC name of 4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-N-ethylbutan-1-amine (CID 107294643) is 4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-N-ethylbutan-1-amine.
What is the SMILES notation for 4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-N-ethylbutan-1-amine?
The canonical SMILES for 4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-N-ethylbutan-1-amine is CCNCCCCc1ccc2c(c1)C(C)(C)CO2.
What is the InChIKey of 4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-N-ethylbutan-1-amine?
The InChIKey is MCRSWZTZDFRJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO/c1-4-17-10-6-5-7-13-8-9-15-14(11-13)16(2,3)12-18-15/h8-9,11,17H,4-7,10,12H2,1-3H3.
What are the key properties of 4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-N-ethylbutan-1-amine?
4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-N-ethylbutan-1-amine has a molecular weight of 247.38 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-N-ethylbutan-1-amine is sourced from PubChem (CID 107294643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).