2-[2-[[(2E,4Z)-5-amino-2-ethylhexa-2,4-dienyl]-ethylamino]ethyl-ethylamino]ethanol;ethane

C18H39N3O — CID 145198283

IUPAC2-[2-[[(2E,4Z)-5-amino-2-ethylhexa-2,4-dienyl]-ethylamino]ethyl-ethylamino]ethanol;ethane
SMILESCC.CC/C(=C\C=C(\C)N)CN(CC)CCN(CC)CCO
InChIInChI=1S/C16H33N3O.C2H6/c1-5-16(9-8-15(4)17)14-19(7-3)11-10-18(6-2)12-13-20;1-2/h8-9,20H,5-7,10-14,17H2,1-4H3;1-2H3/b15-8-,16-9+;
InChIKeyNFENSTXVGZWOBD-LPKPCKJCSA-N
MW313.53 g/mol
LogP2.85
Rot. Bonds11

About 2-[2-[[(2E,4Z)-5-amino-2-ethylhexa-2,4-dienyl]-ethylamino]ethyl-ethylamino]ethanol;ethane

2-[2-[[(2E,4Z)-5-amino-2-ethylhexa-2,4-dienyl]-ethylamino]ethyl-ethylamino]ethanol;ethane (PubChem CID 145198283) has the molecular formula C18H39N3O and a molecular weight of 313.53 g/mol. Its IUPAC name is 2-[2-[[(2E,4Z)-5-amino-2-ethylhexa-2,4-dienyl]-ethylamino]ethyl-ethylamino]ethanol;ethane.

Molecular Properties

Compound Name2-[2-[[(2E,4Z)-5-amino-2-ethylhexa-2,4-dienyl]-ethylamino]ethyl-ethylamino]ethanol;ethane
PubChem CID145198283
Molecular FormulaC18H39N3O
Molecular Weight313.53 g/mol
Exact Mass313.31
IUPAC Name2-[2-[[(2E,4Z)-5-amino-2-ethylhexa-2,4-dienyl]-ethylamino]ethyl-ethylamino]ethanol;ethane
SMILESCC.CC/C(=C\C=C(\C)N)CN(CC)CCN(CC)CCO
InChIInChI=1S/C16H33N3O.C2H6/c1-5-16(9-8-15(4)17)14-19(7-3)11-10-18(6-2)12-13-20;1-2/h8-9,20H,5-7,10-14,17H2,1-4H3;1-2H3/b15-8-,16-9+;
InChIKeyNFENSTXVGZWOBD-LPKPCKJCSA-N
XLogP2.85
TPSA52.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.53
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(2E,4Z)-5-amino-2-ethylhexa-2,4-dienyl]-ethylamino]ethyl-ethylamino]ethanol;ethane?
The IUPAC name of 2-[2-[[(2E,4Z)-5-amino-2-ethylhexa-2,4-dienyl]-ethylamino]ethyl-ethylamino]ethanol;ethane (CID 145198283) is 2-[2-[[(2E,4Z)-5-amino-2-ethylhexa-2,4-dienyl]-ethylamino]ethyl-ethylamino]ethanol;ethane.
What is the SMILES notation for 2-[2-[[(2E,4Z)-5-amino-2-ethylhexa-2,4-dienyl]-ethylamino]ethyl-ethylamino]ethanol;ethane?
The canonical SMILES for 2-[2-[[(2E,4Z)-5-amino-2-ethylhexa-2,4-dienyl]-ethylamino]ethyl-ethylamino]ethanol;ethane is CC.CC/C(=C\C=C(\C)N)CN(CC)CCN(CC)CCO.
What is the InChIKey of 2-[2-[[(2E,4Z)-5-amino-2-ethylhexa-2,4-dienyl]-ethylamino]ethyl-ethylamino]ethanol;ethane?
The InChIKey is NFENSTXVGZWOBD-LPKPCKJCSA-N. The full InChI is InChI=1S/C16H33N3O.C2H6/c1-5-16(9-8-15(4)17)14-19(7-3)11-10-18(6-2)12-13-20;1-2/h8-9,20H,5-7,10-14,17H2,1-4H3;1-2H3/b15-8-,16-9+;.
What are the key properties of 2-[2-[[(2E,4Z)-5-amino-2-ethylhexa-2,4-dienyl]-ethylamino]ethyl-ethylamino]ethanol;ethane?
2-[2-[[(2E,4Z)-5-amino-2-ethylhexa-2,4-dienyl]-ethylamino]ethyl-ethylamino]ethanol;ethane has a molecular weight of 313.53 g/mol, XLogP of 2.85, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(2E,4Z)-5-amino-2-ethylhexa-2,4-dienyl]-ethylamino]ethyl-ethylamino]ethanol;ethane is sourced from PubChem (CID 145198283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).