1-[2-(3,3-dimethylbutoxymethyl)-1-benzofuran-3-yl]-N-methylmethanamine

C17H25NO2 — CID 66227085

IUPAC1-[2-(3,3-dimethylbutoxymethyl)-1-benzofuran-3-yl]-N-methylmethanamine
SMILESCNCc1c(COCCC(C)(C)C)oc2ccccc12
InChIInChI=1S/C17H25NO2/c1-17(2,3)9-10-19-12-16-14(11-18-4)13-7-5-6-8-15(13)20-16/h5-8,18H,9-12H2,1-4H3
InChIKeyJFPHHWWFTNWIPX-UHFFFAOYSA-N
MW275.39 g/mol
LogP4.11
Rot. Bonds6

About 1-[2-(3,3-dimethylbutoxymethyl)-1-benzofuran-3-yl]-N-methylmethanamine

1-[2-(3,3-dimethylbutoxymethyl)-1-benzofuran-3-yl]-N-methylmethanamine (PubChem CID 66227085) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 1-[2-(3,3-dimethylbutoxymethyl)-1-benzofuran-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[2-(3,3-dimethylbutoxymethyl)-1-benzofuran-3-yl]-N-methylmethanamine
PubChem CID66227085
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name1-[2-(3,3-dimethylbutoxymethyl)-1-benzofuran-3-yl]-N-methylmethanamine
SMILESCNCc1c(COCCC(C)(C)C)oc2ccccc12
InChIInChI=1S/C17H25NO2/c1-17(2,3)9-10-19-12-16-14(11-18-4)13-7-5-6-8-15(13)20-16/h5-8,18H,9-12H2,1-4H3
InChIKeyJFPHHWWFTNWIPX-UHFFFAOYSA-N
XLogP4.11
TPSA34.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-1-[2-[2-(2-methylpropoxy)ethoxymethyl]-1-benzofuran-3-yl]methanamine
CID 106449873
[2-[(3-methoxy-3-methylbutoxy)methyl]-1-benzofuran-3-yl]methanamine
CID 106667673
N-methyl-1-[2-(oxan-4-ylmethoxymethyl)-1-benzofuran-3-yl]methanamine
CID 62470710
N-[[2-(2-propoxyethoxymethyl)-1-benzofuran-3-yl]methyl]ethanamine
CID 63685145
1-[2-(cyclopentyloxymethyl)-1-benzofuran-3-yl]-N-methylmethanamine
CID 62444638
1-[2-[(3-fluorophenoxy)methyl]-1-benzofuran-3-yl]-N-methylmethanamine
CID 62458875
1-[2-[(3-iodophenoxy)methyl]-1-benzofuran-3-yl]-N-methylmethanamine
CID 62485686
N-methyl-1-[3-(2-propan-2-yloxyethoxymethyl)-1-benzofuran-2-yl]methanamine
CID 62457094
1-[2-(cycloheptyloxymethyl)-1-benzofuran-3-yl]-N-methylmethanamine
CID 62459494
N-[[2-(butoxymethyl)-1-benzofuran-3-yl]methyl]propan-1-amine
CID 62449528
N-methyl-1-[2-[(4-methylcyclohexyl)oxymethyl]-1-benzofuran-3-yl]methanamine
CID 62443561
N,2-dimethyl-N-[[3-(methylaminomethyl)-1-benzofuran-2-yl]methyl]butan-2-amine
CID 63964995

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,3-dimethylbutoxymethyl)-1-benzofuran-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[2-(3,3-dimethylbutoxymethyl)-1-benzofuran-3-yl]-N-methylmethanamine (CID 66227085) is 1-[2-(3,3-dimethylbutoxymethyl)-1-benzofuran-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[2-(3,3-dimethylbutoxymethyl)-1-benzofuran-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[2-(3,3-dimethylbutoxymethyl)-1-benzofuran-3-yl]-N-methylmethanamine is CNCc1c(COCCC(C)(C)C)oc2ccccc12.
What is the InChIKey of 1-[2-(3,3-dimethylbutoxymethyl)-1-benzofuran-3-yl]-N-methylmethanamine?
The InChIKey is JFPHHWWFTNWIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-17(2,3)9-10-19-12-16-14(11-18-4)13-7-5-6-8-15(13)20-16/h5-8,18H,9-12H2,1-4H3.
What are the key properties of 1-[2-(3,3-dimethylbutoxymethyl)-1-benzofuran-3-yl]-N-methylmethanamine?
1-[2-(3,3-dimethylbutoxymethyl)-1-benzofuran-3-yl]-N-methylmethanamine has a molecular weight of 275.39 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,3-dimethylbutoxymethyl)-1-benzofuran-3-yl]-N-methylmethanamine is sourced from PubChem (CID 66227085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).