3-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-ethyl-3-methylbutan-1-amine

C15H22BrNO — CID 104545065

IUPAC3-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-ethyl-3-methylbutan-1-amine
SMILESCCNCCC(C)(C)c1cc(Br)cc2c1OCC2
InChIInChI=1S/C15H22BrNO/c1-4-17-7-6-15(2,3)13-10-12(16)9-11-5-8-18-14(11)13/h9-10,17H,4-8H2,1-3H3
InChIKeyLQDAQJIAQZNOHP-UHFFFAOYSA-N
MW312.25 g/mol
LogP3.66
Rot. Bonds5

About 3-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-ethyl-3-methylbutan-1-amine

3-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-ethyl-3-methylbutan-1-amine (PubChem CID 104545065) has the molecular formula C15H22BrNO and a molecular weight of 312.25 g/mol. Its IUPAC name is 3-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-ethyl-3-methylbutan-1-amine.

Molecular Properties

Compound Name3-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-ethyl-3-methylbutan-1-amine
PubChem CID104545065
Molecular FormulaC15H22BrNO
Molecular Weight312.25 g/mol
Exact Mass311.09
IUPAC Name3-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-ethyl-3-methylbutan-1-amine
SMILESCCNCCC(C)(C)c1cc(Br)cc2c1OCC2
InChIInChI=1S/C15H22BrNO/c1-4-17-7-6-15(2,3)13-10-12(16)9-11-5-8-18-14(11)13/h9-10,17H,4-8H2,1-3H3
InChIKeyLQDAQJIAQZNOHP-UHFFFAOYSA-N
XLogP3.66
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 53.66
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

N-[2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethyl]-2-methylpropan-2-amine
CID 113403564
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-(ethylamino)ethanesulfonamide
CID 104703172
3-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethyl-3-methylbutan-1-amine
CID 79830943
3-(2,3-dihydro-1-benzofuran-5-yl)-N-ethyl-3-methylbutan-1-amine
CID 79830115
5-bromo-N-ethyl-2,3-dihydro-1-benzofuran-7-sulfonamide
CID 75521928
4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-N'-hydroxy-2,2-dimethylbutanimidamide
CID 104703029
3-(5-bromo-2-ethoxyphenyl)-N-ethyl-3-methylbutan-1-amine
CID 79829866
3-(4-bromophenyl)-N-ethyl-3-methylbutan-1-amine
CID 79829851
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-(ethylamino)pentan-2-one
CID 116566893
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methoxy-2-methylpropan-1-amine
CID 113449635
5-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3,3-dimethylpentanoic acid
CID 104541947
5-(5-ethyl-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-2,5-dimethylhexan-2-ol
CID 143024611

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-ethyl-3-methylbutan-1-amine?
The IUPAC name of 3-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-ethyl-3-methylbutan-1-amine (CID 104545065) is 3-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-ethyl-3-methylbutan-1-amine.
What is the SMILES notation for 3-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-ethyl-3-methylbutan-1-amine?
The canonical SMILES for 3-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-ethyl-3-methylbutan-1-amine is CCNCCC(C)(C)c1cc(Br)cc2c1OCC2.
What is the InChIKey of 3-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-ethyl-3-methylbutan-1-amine?
The InChIKey is LQDAQJIAQZNOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO/c1-4-17-7-6-15(2,3)13-10-12(16)9-11-5-8-18-14(11)13/h9-10,17H,4-8H2,1-3H3.
What are the key properties of 3-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-ethyl-3-methylbutan-1-amine?
3-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-ethyl-3-methylbutan-1-amine has a molecular weight of 312.25 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-ethyl-3-methylbutan-1-amine is sourced from PubChem (CID 104545065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).