4-[(E)-2-[3-(2-aminoethoxy)phenyl]ethenyl]heptan-4-ol

C17H27NO2 — CID 25101788

IUPAC4-[(E)-2-[3-(2-aminoethoxy)phenyl]ethenyl]heptan-4-ol
SMILESCCCC(O)(/C=C/c1cccc(OCCN)c1)CCC
InChIInChI=1S/C17H27NO2/c1-3-9-17(19,10-4-2)11-8-15-6-5-7-16(14-15)20-13-12-18/h5-8,11,14,19H,3-4,9-10,12-13,18H2,1-2H3/b11-8+
InChIKeyHGAFCTJJXJRDBW-DHZHZOJOSA-N
MW277.41 g/mol
LogP3.37
Rot. Bonds9

About 4-[(E)-2-[3-(2-aminoethoxy)phenyl]ethenyl]heptan-4-ol

4-[(E)-2-[3-(2-aminoethoxy)phenyl]ethenyl]heptan-4-ol (PubChem CID 25101788) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is 4-[(E)-2-[3-(2-aminoethoxy)phenyl]ethenyl]heptan-4-ol.

Molecular Properties

Compound Name4-[(E)-2-[3-(2-aminoethoxy)phenyl]ethenyl]heptan-4-ol
PubChem CID25101788
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name4-[(E)-2-[3-(2-aminoethoxy)phenyl]ethenyl]heptan-4-ol
SMILESCCCC(O)(/C=C/c1cccc(OCCN)c1)CCC
InChIInChI=1S/C17H27NO2/c1-3-9-17(19,10-4-2)11-8-15-6-5-7-16(14-15)20-13-12-18/h5-8,11,14,19H,3-4,9-10,12-13,18H2,1-2H3/b11-8+
InChIKeyHGAFCTJJXJRDBW-DHZHZOJOSA-N
XLogP3.37
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[3-(2-aminoethoxy)phenyl]ethenyl]heptan-4-ol?
The IUPAC name of 4-[(E)-2-[3-(2-aminoethoxy)phenyl]ethenyl]heptan-4-ol (CID 25101788) is 4-[(E)-2-[3-(2-aminoethoxy)phenyl]ethenyl]heptan-4-ol.
What is the SMILES notation for 4-[(E)-2-[3-(2-aminoethoxy)phenyl]ethenyl]heptan-4-ol?
The canonical SMILES for 4-[(E)-2-[3-(2-aminoethoxy)phenyl]ethenyl]heptan-4-ol is CCCC(O)(/C=C/c1cccc(OCCN)c1)CCC.
What is the InChIKey of 4-[(E)-2-[3-(2-aminoethoxy)phenyl]ethenyl]heptan-4-ol?
The InChIKey is HGAFCTJJXJRDBW-DHZHZOJOSA-N. The full InChI is InChI=1S/C17H27NO2/c1-3-9-17(19,10-4-2)11-8-15-6-5-7-16(14-15)20-13-12-18/h5-8,11,14,19H,3-4,9-10,12-13,18H2,1-2H3/b11-8+.
What are the key properties of 4-[(E)-2-[3-(2-aminoethoxy)phenyl]ethenyl]heptan-4-ol?
4-[(E)-2-[3-(2-aminoethoxy)phenyl]ethenyl]heptan-4-ol has a molecular weight of 277.41 g/mol, XLogP of 3.37, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[3-(2-aminoethoxy)phenyl]ethenyl]heptan-4-ol is sourced from PubChem (CID 25101788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).