3-(1-benzofuran-5-yl)-2-(ethylamino)heptane-1,3-diol

C17H25NO3 — CID 163422710

IUPAC3-(1-benzofuran-5-yl)-2-(ethylamino)heptane-1,3-diol
SMILESCCCCC(O)(c1ccc2occc2c1)C(CO)NCC
InChIInChI=1S/C17H25NO3/c1-3-5-9-17(20,16(12-19)18-4-2)14-6-7-15-13(11-14)8-10-21-15/h6-8,10-11,16,18-20H,3-5,9,12H2,1-2H3
InChIKeyAJUSGAATJXCQKP-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.78
Rot. Bonds8

About 3-(1-benzofuran-5-yl)-2-(ethylamino)heptane-1,3-diol

3-(1-benzofuran-5-yl)-2-(ethylamino)heptane-1,3-diol (PubChem CID 163422710) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 3-(1-benzofuran-5-yl)-2-(ethylamino)heptane-1,3-diol.

Molecular Properties

Compound Name3-(1-benzofuran-5-yl)-2-(ethylamino)heptane-1,3-diol
PubChem CID163422710
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name3-(1-benzofuran-5-yl)-2-(ethylamino)heptane-1,3-diol
SMILESCCCCC(O)(c1ccc2occc2c1)C(CO)NCC
InChIInChI=1S/C17H25NO3/c1-3-5-9-17(20,16(12-19)18-4-2)14-6-7-15-13(11-14)8-10-21-15/h6-8,10-11,16,18-20H,3-5,9,12H2,1-2H3
InChIKeyAJUSGAATJXCQKP-UHFFFAOYSA-N
XLogP2.78
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-(1-benzofuran-5-yl)-2-(ethylamino)heptane-1,3-diol with MolForge

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Related Compounds

3-(1-benzofuran-5-yl)-4,4-dichloro-2-(ethylamino)butane-1,3-diol
CID 163660314
3-(1-benzofuran-5-yl)-4,4,4-trichloro-2-(ethylamino)-3-methylbutan-1-ol
CID 166892759
3-(1-benzofuran-5-yl)-2-(methylamino)heptan-3-ol;2-(1-benzofuran-5-yl)-1,1,1-trichloro-3-(methylamino)butan-2-ol;fluoromethane
CID 168926057
3-(1-benzofuran-6-yl)-2-(ethylamino)butane-1,3-diol
CID 166892615
3-(1-benzofuran-5-yl)-N-ethyl-3-methylhexan-2-amine
CID 166892377
3-(1-benzofuran-5-yl)-4-chloro-3-methyl-2-(methylamino)butan-1-ol
CID 166892730
2-(1-benzofuran-5-yl)-N-ethyl-2-methylpentan-1-amine;ruthenium(1+)
CID 168924316
3-(1-benzofuran-5-yl)-2-(ethylamino)propan-1-ol
CID 163688101
3-(1-benzofuran-5-yl)-2-(ethylamino)hexan-1-ol
CID 166892606
2-(1-benzofuran-5-yl)-2-fluoro-N-methylpentan-1-amine
CID 168924156
3-(1-benzofuran-6-yl)-3-methyl-2-(methylamino)butan-1-ol
CID 168924273
3-(1-benzofuran-6-yl)-3,4,4-trifluoro-2-(methylamino)butan-1-ol
CID 166892359

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-5-yl)-2-(ethylamino)heptane-1,3-diol?
The IUPAC name of 3-(1-benzofuran-5-yl)-2-(ethylamino)heptane-1,3-diol (CID 163422710) is 3-(1-benzofuran-5-yl)-2-(ethylamino)heptane-1,3-diol.
What is the SMILES notation for 3-(1-benzofuran-5-yl)-2-(ethylamino)heptane-1,3-diol?
The canonical SMILES for 3-(1-benzofuran-5-yl)-2-(ethylamino)heptane-1,3-diol is CCCCC(O)(c1ccc2occc2c1)C(CO)NCC.
What is the InChIKey of 3-(1-benzofuran-5-yl)-2-(ethylamino)heptane-1,3-diol?
The InChIKey is AJUSGAATJXCQKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-3-5-9-17(20,16(12-19)18-4-2)14-6-7-15-13(11-14)8-10-21-15/h6-8,10-11,16,18-20H,3-5,9,12H2,1-2H3.
What are the key properties of 3-(1-benzofuran-5-yl)-2-(ethylamino)heptane-1,3-diol?
3-(1-benzofuran-5-yl)-2-(ethylamino)heptane-1,3-diol has a molecular weight of 291.39 g/mol, XLogP of 2.78, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-5-yl)-2-(ethylamino)heptane-1,3-diol is sourced from PubChem (CID 163422710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).