1-[1-(2,3-dihydro-1-benzofuran-2-ylmethyl)azepan-2-yl]propan-2-ol

C18H27NO2 — CID 114338733

IUPAC1-[1-(2,3-dihydro-1-benzofuran-2-ylmethyl)azepan-2-yl]propan-2-ol
SMILESCC(O)CC1CCCCCN1CC1Cc2ccccc2O1
InChIInChI=1S/C18H27NO2/c1-14(20)11-16-8-3-2-6-10-19(16)13-17-12-15-7-4-5-9-18(15)21-17/h4-5,7,9,14,16-17,20H,2-3,6,8,10-13H2,1H3
InChIKeyHMAIUEJOYRAUNY-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.01
Rot. Bonds4

About 1-[1-(2,3-dihydro-1-benzofuran-2-ylmethyl)azepan-2-yl]propan-2-ol

1-[1-(2,3-dihydro-1-benzofuran-2-ylmethyl)azepan-2-yl]propan-2-ol (PubChem CID 114338733) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is 1-[1-(2,3-dihydro-1-benzofuran-2-ylmethyl)azepan-2-yl]propan-2-ol.

Molecular Properties

Compound Name1-[1-(2,3-dihydro-1-benzofuran-2-ylmethyl)azepan-2-yl]propan-2-ol
PubChem CID114338733
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name1-[1-(2,3-dihydro-1-benzofuran-2-ylmethyl)azepan-2-yl]propan-2-ol
SMILESCC(O)CC1CCCCCN1CC1Cc2ccccc2O1
InChIInChI=1S/C18H27NO2/c1-14(20)11-16-8-3-2-6-10-19(16)13-17-12-15-7-4-5-9-18(15)21-17/h4-5,7,9,14,16-17,20H,2-3,6,8,10-13H2,1H3
InChIKeyHMAIUEJOYRAUNY-UHFFFAOYSA-N
XLogP3.01
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(2,3-dihydro-1-benzofuran-2-ylmethyl)azepan-2-yl]propan-2-one
CID 79541745
2-[1-(2,3-dihydro-1-benzofuran-2-ylmethyl)piperidin-2-yl]acetic acid
CID 66364780
2-[1-(2,3-dihydro-1-benzofuran-2-ylmethyl)piperidin-2-yl]ethanamine
CID 66365373
[1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]azepan-2-yl]methanol
CID 116637752
1-[1-(oxan-2-ylmethyl)azepan-2-yl]propan-2-ol
CID 114338640
[1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidin-2-yl]methanamine
CID 66364320
1-[1-(cyclobutylmethyl)azepan-2-yl]propan-2-ol
CID 114338898
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-[2-(1-hydroxyethyl)piperidin-1-yl]acetamide
CID 111106984
1-[1-(2-hydroxy-2-phenylethyl)azepan-2-yl]propan-2-ol
CID 114338936
1-[1-(2-phenylethyl)azepan-2-yl]propan-2-ol
CID 114338750
4-(2,3-dihydro-1-benzofuran-2-yl)-3-methylbutan-2-ol
CID 66363239
1-[1-(cyclobutylmethyl)piperidin-2-yl]propan-2-ol
CID 114338188

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,3-dihydro-1-benzofuran-2-ylmethyl)azepan-2-yl]propan-2-ol?
The IUPAC name of 1-[1-(2,3-dihydro-1-benzofuran-2-ylmethyl)azepan-2-yl]propan-2-ol (CID 114338733) is 1-[1-(2,3-dihydro-1-benzofuran-2-ylmethyl)azepan-2-yl]propan-2-ol.
What is the SMILES notation for 1-[1-(2,3-dihydro-1-benzofuran-2-ylmethyl)azepan-2-yl]propan-2-ol?
The canonical SMILES for 1-[1-(2,3-dihydro-1-benzofuran-2-ylmethyl)azepan-2-yl]propan-2-ol is CC(O)CC1CCCCCN1CC1Cc2ccccc2O1.
What is the InChIKey of 1-[1-(2,3-dihydro-1-benzofuran-2-ylmethyl)azepan-2-yl]propan-2-ol?
The InChIKey is HMAIUEJOYRAUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-14(20)11-16-8-3-2-6-10-19(16)13-17-12-15-7-4-5-9-18(15)21-17/h4-5,7,9,14,16-17,20H,2-3,6,8,10-13H2,1H3.
What are the key properties of 1-[1-(2,3-dihydro-1-benzofuran-2-ylmethyl)azepan-2-yl]propan-2-ol?
1-[1-(2,3-dihydro-1-benzofuran-2-ylmethyl)azepan-2-yl]propan-2-ol has a molecular weight of 289.42 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,3-dihydro-1-benzofuran-2-ylmethyl)azepan-2-yl]propan-2-ol is sourced from PubChem (CID 114338733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).