1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-methoxy-4-methylazepane

C17H25NO2 — CID 122139654

IUPAC1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-methoxy-4-methylazepane
SMILESCOC1(C)CCCN(Cc2ccc3c(c2)CCO3)CC1
InChIInChI=1S/C17H25NO2/c1-17(19-2)7-3-9-18(10-8-17)13-14-4-5-16-15(12-14)6-11-20-16/h4-5,12H,3,6-11,13H2,1-2H3
InChIKeyCJEBKVQVJFUTEO-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.01
Rot. Bonds3

About 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-methoxy-4-methylazepane

1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-methoxy-4-methylazepane (PubChem CID 122139654) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-methoxy-4-methylazepane.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-methoxy-4-methylazepane
PubChem CID122139654
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-methoxy-4-methylazepane
SMILESCOC1(C)CCCN(Cc2ccc3c(c2)CCO3)CC1
InChIInChI=1S/C17H25NO2/c1-17(19-2)7-3-9-18(10-8-17)13-14-4-5-16-15(12-14)6-11-20-16/h4-5,12H,3,6-11,13H2,1-2H3
InChIKeyCJEBKVQVJFUTEO-UHFFFAOYSA-N
XLogP3.01
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methyl]benzoate
CID 9126421
(4S)-9-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N,N-dimethyl-1-oxa-9-azaspiro[5.5]undecan-4-amine
CID 98895506
1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]ethanamine
CID 63596533
1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]ethanol
CID 111113743
1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984704
1-(2,3-dihydro-1-benzofuran-5-ylmethyl)azetidin-3-amine
CID 65244917
2-[4-(3,4-dihydro-2H-chromen-6-ylmethyl)piperazin-1-yl]ethanamine
CID 98019620
4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(2-methoxyethyl)piperazine-1-carbothioamide
CID 8500150
6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(2-methoxyphenyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 126467539
N-[[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-3-yl]methyl]propan-2-amine
CID 63240821
(5S,9R)-2-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-methyl-2-azaspiro[4.4]nonane-9-carboxamide
CID 98897341
2-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-methyl-2-azaspiro[4.4]nonane-9-carboxamide
CID 131643082

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-methoxy-4-methylazepane?
The IUPAC name of 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-methoxy-4-methylazepane (CID 122139654) is 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-methoxy-4-methylazepane.
What is the SMILES notation for 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-methoxy-4-methylazepane?
The canonical SMILES for 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-methoxy-4-methylazepane is COC1(C)CCCN(Cc2ccc3c(c2)CCO3)CC1.
What is the InChIKey of 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-methoxy-4-methylazepane?
The InChIKey is CJEBKVQVJFUTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-17(19-2)7-3-9-18(10-8-17)13-14-4-5-16-15(12-14)6-11-20-16/h4-5,12H,3,6-11,13H2,1-2H3.
What are the key properties of 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-methoxy-4-methylazepane?
1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-methoxy-4-methylazepane has a molecular weight of 275.39 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-methoxy-4-methylazepane is sourced from PubChem (CID 122139654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).