3-[[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylamino]methyl]hexan-1-ol

C17H27NO2 — CID 106115486

IUPAC3-[[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylamino]methyl]hexan-1-ol
SMILESCCCC(CCO)CNCC1Cc2cc(C)ccc2O1
InChIInChI=1S/C17H27NO2/c1-3-4-14(7-8-19)11-18-12-16-10-15-9-13(2)5-6-17(15)20-16/h5-6,9,14,16,18-19H,3-4,7-8,10-12H2,1-2H3
InChIKeyMNDLGPVQFMYRDK-UHFFFAOYSA-N
MW277.41 g/mol
LogP2.69
Rot. Bonds8

About 3-[[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylamino]methyl]hexan-1-ol

3-[[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylamino]methyl]hexan-1-ol (PubChem CID 106115486) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is 3-[[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylamino]methyl]hexan-1-ol.

Molecular Properties

Compound Name3-[[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylamino]methyl]hexan-1-ol
PubChem CID106115486
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name3-[[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylamino]methyl]hexan-1-ol
SMILESCCCC(CCO)CNCC1Cc2cc(C)ccc2O1
InChIInChI=1S/C17H27NO2/c1-3-4-14(7-8-19)11-18-12-16-10-15-9-13(2)5-6-17(15)20-16/h5-6,9,14,16,18-19H,3-4,7-8,10-12H2,1-2H3
InChIKeyMNDLGPVQFMYRDK-UHFFFAOYSA-N
XLogP2.69
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylamino]methyl]hexan-1-ol?
The IUPAC name of 3-[[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylamino]methyl]hexan-1-ol (CID 106115486) is 3-[[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylamino]methyl]hexan-1-ol.
What is the SMILES notation for 3-[[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylamino]methyl]hexan-1-ol?
The canonical SMILES for 3-[[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylamino]methyl]hexan-1-ol is CCCC(CCO)CNCC1Cc2cc(C)ccc2O1.
What is the InChIKey of 3-[[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylamino]methyl]hexan-1-ol?
The InChIKey is MNDLGPVQFMYRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-3-4-14(7-8-19)11-18-12-16-10-15-9-13(2)5-6-17(15)20-16/h5-6,9,14,16,18-19H,3-4,7-8,10-12H2,1-2H3.
What are the key properties of 3-[[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylamino]methyl]hexan-1-ol?
3-[[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylamino]methyl]hexan-1-ol has a molecular weight of 277.41 g/mol, XLogP of 2.69, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylamino]methyl]hexan-1-ol is sourced from PubChem (CID 106115486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).