acetonitrile;2-[[(1E,3E,5Z)-1-aminohepta-1,3,5-trien-4-yl]amino]ethanol;ethanol

C13H25N3O2 — CID 142114218

IUPACacetonitrile;2-[[(1E,3E,5Z)-1-aminohepta-1,3,5-trien-4-yl]amino]ethanol;ethanol
SMILESC/C=C\C(=C/C=C/N)NCCO.CC#N.CCO
InChIInChI=1S/C9H16N2O.C2H3N.C2H6O/c1-2-4-9(5-3-6-10)11-7-8-12;2*1-2-3/h2-6,11-12H,7-8,10H2,1H3;1H3;3H,2H2,1H3/b4-2-,6-3+,9-5+;;
InChIKeyQBCXYJIMBDCWDO-IQVFANFISA-N
MW255.36 g/mol
LogP1.03
Rot. Bonds5

About acetonitrile;2-[[(1E,3E,5Z)-1-aminohepta-1,3,5-trien-4-yl]amino]ethanol;ethanol

acetonitrile;2-[[(1E,3E,5Z)-1-aminohepta-1,3,5-trien-4-yl]amino]ethanol;ethanol (PubChem CID 142114218) has the molecular formula C13H25N3O2 and a molecular weight of 255.36 g/mol. Its IUPAC name is acetonitrile;2-[[(1E,3E,5Z)-1-aminohepta-1,3,5-trien-4-yl]amino]ethanol;ethanol.

Molecular Properties

Compound Nameacetonitrile;2-[[(1E,3E,5Z)-1-aminohepta-1,3,5-trien-4-yl]amino]ethanol;ethanol
PubChem CID142114218
Molecular FormulaC13H25N3O2
Molecular Weight255.36 g/mol
Exact Mass255.19
IUPAC Nameacetonitrile;2-[[(1E,3E,5Z)-1-aminohepta-1,3,5-trien-4-yl]amino]ethanol;ethanol
SMILESC/C=C\C(=C/C=C/N)NCCO.CC#N.CCO
InChIInChI=1S/C9H16N2O.C2H3N.C2H6O/c1-2-4-9(5-3-6-10)11-7-8-12;2*1-2-3/h2-6,11-12H,7-8,10H2,1H3;1H3;3H,2H2,1H3/b4-2-,6-3+,9-5+;;
InChIKeyQBCXYJIMBDCWDO-IQVFANFISA-N
XLogP1.03
TPSA102.30 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 51.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;2-[[(1E,3E,5Z)-1-aminohepta-1,3,5-trien-4-yl]amino]ethanol;ethanol?
The IUPAC name of acetonitrile;2-[[(1E,3E,5Z)-1-aminohepta-1,3,5-trien-4-yl]amino]ethanol;ethanol (CID 142114218) is acetonitrile;2-[[(1E,3E,5Z)-1-aminohepta-1,3,5-trien-4-yl]amino]ethanol;ethanol.
What is the SMILES notation for acetonitrile;2-[[(1E,3E,5Z)-1-aminohepta-1,3,5-trien-4-yl]amino]ethanol;ethanol?
The canonical SMILES for acetonitrile;2-[[(1E,3E,5Z)-1-aminohepta-1,3,5-trien-4-yl]amino]ethanol;ethanol is C/C=C\C(=C/C=C/N)NCCO.CC#N.CCO.
What is the InChIKey of acetonitrile;2-[[(1E,3E,5Z)-1-aminohepta-1,3,5-trien-4-yl]amino]ethanol;ethanol?
The InChIKey is QBCXYJIMBDCWDO-IQVFANFISA-N. The full InChI is InChI=1S/C9H16N2O.C2H3N.C2H6O/c1-2-4-9(5-3-6-10)11-7-8-12;2*1-2-3/h2-6,11-12H,7-8,10H2,1H3;1H3;3H,2H2,1H3/b4-2-,6-3+,9-5+;;.
What are the key properties of acetonitrile;2-[[(1E,3E,5Z)-1-aminohepta-1,3,5-trien-4-yl]amino]ethanol;ethanol?
acetonitrile;2-[[(1E,3E,5Z)-1-aminohepta-1,3,5-trien-4-yl]amino]ethanol;ethanol has a molecular weight of 255.36 g/mol, XLogP of 1.03, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;2-[[(1E,3E,5Z)-1-aminohepta-1,3,5-trien-4-yl]amino]ethanol;ethanol is sourced from PubChem (CID 142114218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).