1-[[(3Z)-5-amino-2-ethylhexa-3,5-dienyl]-methylamino]ethanol

C11H22N2O — CID 89003060

IUPAC1-[[(3Z)-5-amino-2-ethylhexa-3,5-dienyl]-methylamino]ethanol
SMILESC=C(N)/C=C\C(CC)CN(C)C(C)O
InChIInChI=1S/C11H22N2O/c1-5-11(7-6-9(2)12)8-13(4)10(3)14/h6-7,10-11,14H,2,5,8,12H2,1,3-4H3/b7-6-
InChIKeyXNTBIVPFDYVTLN-SREVYHEPSA-N
MW198.31 g/mol
LogP1.31
Rot. Bonds6

About 1-[[(3Z)-5-amino-2-ethylhexa-3,5-dienyl]-methylamino]ethanol

1-[[(3Z)-5-amino-2-ethylhexa-3,5-dienyl]-methylamino]ethanol (PubChem CID 89003060) has the molecular formula C11H22N2O and a molecular weight of 198.31 g/mol. Its IUPAC name is 1-[[(3Z)-5-amino-2-ethylhexa-3,5-dienyl]-methylamino]ethanol.

Molecular Properties

Compound Name1-[[(3Z)-5-amino-2-ethylhexa-3,5-dienyl]-methylamino]ethanol
PubChem CID89003060
Molecular FormulaC11H22N2O
Molecular Weight198.31 g/mol
Exact Mass198.17
IUPAC Name1-[[(3Z)-5-amino-2-ethylhexa-3,5-dienyl]-methylamino]ethanol
SMILESC=C(N)/C=C\C(CC)CN(C)C(C)O
InChIInChI=1S/C11H22N2O/c1-5-11(7-6-9(2)12)8-13(4)10(3)14/h6-7,10-11,14H,2,5,8,12H2,1,3-4H3/b7-6-
InChIKeyXNTBIVPFDYVTLN-SREVYHEPSA-N
XLogP1.31
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3Z)-5-amino-2-ethylhexa-3,5-dienyl]-methylamino]ethanol?
The IUPAC name of 1-[[(3Z)-5-amino-2-ethylhexa-3,5-dienyl]-methylamino]ethanol (CID 89003060) is 1-[[(3Z)-5-amino-2-ethylhexa-3,5-dienyl]-methylamino]ethanol.
What is the SMILES notation for 1-[[(3Z)-5-amino-2-ethylhexa-3,5-dienyl]-methylamino]ethanol?
The canonical SMILES for 1-[[(3Z)-5-amino-2-ethylhexa-3,5-dienyl]-methylamino]ethanol is C=C(N)/C=C\C(CC)CN(C)C(C)O.
What is the InChIKey of 1-[[(3Z)-5-amino-2-ethylhexa-3,5-dienyl]-methylamino]ethanol?
The InChIKey is XNTBIVPFDYVTLN-SREVYHEPSA-N. The full InChI is InChI=1S/C11H22N2O/c1-5-11(7-6-9(2)12)8-13(4)10(3)14/h6-7,10-11,14H,2,5,8,12H2,1,3-4H3/b7-6-.
What are the key properties of 1-[[(3Z)-5-amino-2-ethylhexa-3,5-dienyl]-methylamino]ethanol?
1-[[(3Z)-5-amino-2-ethylhexa-3,5-dienyl]-methylamino]ethanol has a molecular weight of 198.31 g/mol, XLogP of 1.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3Z)-5-amino-2-ethylhexa-3,5-dienyl]-methylamino]ethanol is sourced from PubChem (CID 89003060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).