2-[[(3E)-penta-1,3-dien-3-yl]amino]ethanol

C7H13NO — CID 122580327

IUPAC2-[[(3E)-penta-1,3-dien-3-yl]amino]ethanol
SMILESC=C/C(=C\C)NCCO
InChIInChI=1S/C7H13NO/c1-3-7(4-2)8-5-6-9/h3-4,8-9H,1,5-6H2,2H3/b7-4+
InChIKeyBGIAMHUPSXYFNG-QPJJXVBHSA-N
MW127.19 g/mol
LogP0.66
Rot. Bonds4

About 2-[[(3E)-penta-1,3-dien-3-yl]amino]ethanol

2-[[(3E)-penta-1,3-dien-3-yl]amino]ethanol (PubChem CID 122580327) has the molecular formula C7H13NO and a molecular weight of 127.19 g/mol. Its IUPAC name is 2-[[(3E)-penta-1,3-dien-3-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[(3E)-penta-1,3-dien-3-yl]amino]ethanol
PubChem CID122580327
Molecular FormulaC7H13NO
Molecular Weight127.19 g/mol
Exact Mass127.10
IUPAC Name2-[[(3E)-penta-1,3-dien-3-yl]amino]ethanol
SMILESC=C/C(=C\C)NCCO
InChIInChI=1S/C7H13NO/c1-3-7(4-2)8-5-6-9/h3-4,8-9H,1,5-6H2,2H3/b7-4+
InChIKeyBGIAMHUPSXYFNG-QPJJXVBHSA-N
XLogP0.66
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[[(3E)-penta-1,3-dien-3-yl]amino]ethanol?
The IUPAC name of 2-[[(3E)-penta-1,3-dien-3-yl]amino]ethanol (CID 122580327) is 2-[[(3E)-penta-1,3-dien-3-yl]amino]ethanol.
What is the SMILES notation for 2-[[(3E)-penta-1,3-dien-3-yl]amino]ethanol?
The canonical SMILES for 2-[[(3E)-penta-1,3-dien-3-yl]amino]ethanol is C=C/C(=C\C)NCCO.
What is the InChIKey of 2-[[(3E)-penta-1,3-dien-3-yl]amino]ethanol?
The InChIKey is BGIAMHUPSXYFNG-QPJJXVBHSA-N. The full InChI is InChI=1S/C7H13NO/c1-3-7(4-2)8-5-6-9/h3-4,8-9H,1,5-6H2,2H3/b7-4+.
What are the key properties of 2-[[(3E)-penta-1,3-dien-3-yl]amino]ethanol?
2-[[(3E)-penta-1,3-dien-3-yl]amino]ethanol has a molecular weight of 127.19 g/mol, XLogP of 0.66, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3E)-penta-1,3-dien-3-yl]amino]ethanol is sourced from PubChem (CID 122580327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).