4-[2-[[(3Z)-3-ethenylhexa-3,5-dienyl]amino]ethyl]phenol

C16H21NO — CID 145162117

IUPAC4-[2-[[(3Z)-3-ethenylhexa-3,5-dienyl]amino]ethyl]phenol
SMILESC=C/C=C(\C=C)CCNCCc1ccc(O)cc1
InChIInChI=1S/C16H21NO/c1-3-5-14(4-2)10-12-17-13-11-15-6-8-16(18)9-7-15/h3-9,17-18H,1-2,10-13H2/b14-5+
InChIKeyYOOPFVNQJSUWFB-LHHJGKSTSA-N
MW243.35 g/mol
LogP3.21
Rot. Bonds8

About 4-[2-[[(3Z)-3-ethenylhexa-3,5-dienyl]amino]ethyl]phenol

4-[2-[[(3Z)-3-ethenylhexa-3,5-dienyl]amino]ethyl]phenol (PubChem CID 145162117) has the molecular formula C16H21NO and a molecular weight of 243.35 g/mol. Its IUPAC name is 4-[2-[[(3Z)-3-ethenylhexa-3,5-dienyl]amino]ethyl]phenol.

Molecular Properties

Compound Name4-[2-[[(3Z)-3-ethenylhexa-3,5-dienyl]amino]ethyl]phenol
PubChem CID145162117
Molecular FormulaC16H21NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC Name4-[2-[[(3Z)-3-ethenylhexa-3,5-dienyl]amino]ethyl]phenol
SMILESC=C/C=C(\C=C)CCNCCc1ccc(O)cc1
InChIInChI=1S/C16H21NO/c1-3-5-14(4-2)10-12-17-13-11-15-6-8-16(18)9-7-15/h3-9,17-18H,1-2,10-13H2/b14-5+
InChIKeyYOOPFVNQJSUWFB-LHHJGKSTSA-N
XLogP3.21
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.21
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 4-[2-[[(3Z)-3-ethenylhexa-3,5-dienyl]amino]ethyl]phenol?
The IUPAC name of 4-[2-[[(3Z)-3-ethenylhexa-3,5-dienyl]amino]ethyl]phenol (CID 145162117) is 4-[2-[[(3Z)-3-ethenylhexa-3,5-dienyl]amino]ethyl]phenol.
What is the SMILES notation for 4-[2-[[(3Z)-3-ethenylhexa-3,5-dienyl]amino]ethyl]phenol?
The canonical SMILES for 4-[2-[[(3Z)-3-ethenylhexa-3,5-dienyl]amino]ethyl]phenol is C=C/C=C(\C=C)CCNCCc1ccc(O)cc1.
What is the InChIKey of 4-[2-[[(3Z)-3-ethenylhexa-3,5-dienyl]amino]ethyl]phenol?
The InChIKey is YOOPFVNQJSUWFB-LHHJGKSTSA-N. The full InChI is InChI=1S/C16H21NO/c1-3-5-14(4-2)10-12-17-13-11-15-6-8-16(18)9-7-15/h3-9,17-18H,1-2,10-13H2/b14-5+.
What are the key properties of 4-[2-[[(3Z)-3-ethenylhexa-3,5-dienyl]amino]ethyl]phenol?
4-[2-[[(3Z)-3-ethenylhexa-3,5-dienyl]amino]ethyl]phenol has a molecular weight of 243.35 g/mol, XLogP of 3.21, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(3Z)-3-ethenylhexa-3,5-dienyl]amino]ethyl]phenol is sourced from PubChem (CID 145162117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).