3-[[(3E)-hexa-1,3,5-trien-3-yl]amino]propan-1-ol

C9H15NO — CID 144592542

IUPAC3-[[(3E)-hexa-1,3,5-trien-3-yl]amino]propan-1-ol
SMILESC=C/C=C(\C=C)NCCCO
InChIInChI=1S/C9H15NO/c1-3-6-9(4-2)10-7-5-8-11/h3-4,6,10-11H,1-2,5,7-8H2/b9-6+
InChIKeyAITSQZQPZSYHPM-RMKNXTFCSA-N
MW153.22 g/mol
LogP1.21
Rot. Bonds6

About 3-[[(3E)-hexa-1,3,5-trien-3-yl]amino]propan-1-ol

3-[[(3E)-hexa-1,3,5-trien-3-yl]amino]propan-1-ol (PubChem CID 144592542) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is 3-[[(3E)-hexa-1,3,5-trien-3-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[(3E)-hexa-1,3,5-trien-3-yl]amino]propan-1-ol
PubChem CID144592542
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name3-[[(3E)-hexa-1,3,5-trien-3-yl]amino]propan-1-ol
SMILESC=C/C=C(\C=C)NCCCO
InChIInChI=1S/C9H15NO/c1-3-6-9(4-2)10-7-5-8-11/h3-4,6,10-11H,1-2,5,7-8H2/b9-6+
InChIKeyAITSQZQPZSYHPM-RMKNXTFCSA-N
XLogP1.21
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3E)-hexa-1,3,5-trien-3-yl]amino]propan-1-ol?
The IUPAC name of 3-[[(3E)-hexa-1,3,5-trien-3-yl]amino]propan-1-ol (CID 144592542) is 3-[[(3E)-hexa-1,3,5-trien-3-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[[(3E)-hexa-1,3,5-trien-3-yl]amino]propan-1-ol?
The canonical SMILES for 3-[[(3E)-hexa-1,3,5-trien-3-yl]amino]propan-1-ol is C=C/C=C(\C=C)NCCCO.
What is the InChIKey of 3-[[(3E)-hexa-1,3,5-trien-3-yl]amino]propan-1-ol?
The InChIKey is AITSQZQPZSYHPM-RMKNXTFCSA-N. The full InChI is InChI=1S/C9H15NO/c1-3-6-9(4-2)10-7-5-8-11/h3-4,6,10-11H,1-2,5,7-8H2/b9-6+.
What are the key properties of 3-[[(3E)-hexa-1,3,5-trien-3-yl]amino]propan-1-ol?
3-[[(3E)-hexa-1,3,5-trien-3-yl]amino]propan-1-ol has a molecular weight of 153.22 g/mol, XLogP of 1.21, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3E)-hexa-1,3,5-trien-3-yl]amino]propan-1-ol is sourced from PubChem (CID 144592542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).