2-[[(1E,3E,5E)-4,5-bis(ethenyl)octa-1,3,5,7-tetraenyl]amino]propan-2-ol

C15H21NO — CID 134225935

IUPAC2-[[(1E,3E,5E)-4,5-bis(ethenyl)octa-1,3,5,7-tetraenyl]amino]propan-2-ol
SMILESC=C/C=C(C=C)/C(C=C)=C/C=C/NC(C)(C)O
InChIInChI=1S/C15H21NO/c1-6-10-13(7-2)14(8-3)11-9-12-16-15(4,5)17/h6-12,16-17H,1-3H2,4-5H3/b12-9+,13-10+,14-11+
InChIKeyWWVFJOIVPYAZLA-TXCHTVKQSA-N
MW231.34 g/mol
LogP3.23
Rot. Bonds7

About 2-[[(1E,3E,5E)-4,5-bis(ethenyl)octa-1,3,5,7-tetraenyl]amino]propan-2-ol

2-[[(1E,3E,5E)-4,5-bis(ethenyl)octa-1,3,5,7-tetraenyl]amino]propan-2-ol (PubChem CID 134225935) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is 2-[[(1E,3E,5E)-4,5-bis(ethenyl)octa-1,3,5,7-tetraenyl]amino]propan-2-ol.

Molecular Properties

Compound Name2-[[(1E,3E,5E)-4,5-bis(ethenyl)octa-1,3,5,7-tetraenyl]amino]propan-2-ol
PubChem CID134225935
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name2-[[(1E,3E,5E)-4,5-bis(ethenyl)octa-1,3,5,7-tetraenyl]amino]propan-2-ol
SMILESC=C/C=C(C=C)/C(C=C)=C/C=C/NC(C)(C)O
InChIInChI=1S/C15H21NO/c1-6-10-13(7-2)14(8-3)11-9-12-16-15(4,5)17/h6-12,16-17H,1-3H2,4-5H3/b12-9+,13-10+,14-11+
InChIKeyWWVFJOIVPYAZLA-TXCHTVKQSA-N
XLogP3.23
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 2-[[(1E,3E,5E)-4,5-bis(ethenyl)octa-1,3,5,7-tetraenyl]amino]propan-2-ol?
The IUPAC name of 2-[[(1E,3E,5E)-4,5-bis(ethenyl)octa-1,3,5,7-tetraenyl]amino]propan-2-ol (CID 134225935) is 2-[[(1E,3E,5E)-4,5-bis(ethenyl)octa-1,3,5,7-tetraenyl]amino]propan-2-ol.
What is the SMILES notation for 2-[[(1E,3E,5E)-4,5-bis(ethenyl)octa-1,3,5,7-tetraenyl]amino]propan-2-ol?
The canonical SMILES for 2-[[(1E,3E,5E)-4,5-bis(ethenyl)octa-1,3,5,7-tetraenyl]amino]propan-2-ol is C=C/C=C(C=C)/C(C=C)=C/C=C/NC(C)(C)O.
What is the InChIKey of 2-[[(1E,3E,5E)-4,5-bis(ethenyl)octa-1,3,5,7-tetraenyl]amino]propan-2-ol?
The InChIKey is WWVFJOIVPYAZLA-TXCHTVKQSA-N. The full InChI is InChI=1S/C15H21NO/c1-6-10-13(7-2)14(8-3)11-9-12-16-15(4,5)17/h6-12,16-17H,1-3H2,4-5H3/b12-9+,13-10+,14-11+.
What are the key properties of 2-[[(1E,3E,5E)-4,5-bis(ethenyl)octa-1,3,5,7-tetraenyl]amino]propan-2-ol?
2-[[(1E,3E,5E)-4,5-bis(ethenyl)octa-1,3,5,7-tetraenyl]amino]propan-2-ol has a molecular weight of 231.34 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1E,3E,5E)-4,5-bis(ethenyl)octa-1,3,5,7-tetraenyl]amino]propan-2-ol is sourced from PubChem (CID 134225935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).