3-[2-[3-[(3E)-hexa-1,3,5-trien-3-yl]oxyphenyl]ethylamino]propan-1-ol

C17H23NO2 — CID 167461201

IUPAC3-[2-[3-[(3E)-hexa-1,3,5-trien-3-yl]oxyphenyl]ethylamino]propan-1-ol
SMILESC=C/C=C(\C=C)Oc1cccc(CCNCCCO)c1
InChIInChI=1S/C17H23NO2/c1-3-7-16(4-2)20-17-9-5-8-15(14-17)10-12-18-11-6-13-19/h3-5,7-9,14,18-19H,1-2,6,10-13H2/b16-7+
InChIKeyMQCNBVAFHHXOLP-FRKPEAEDSA-N
MW273.38 g/mol
LogP2.84
Rot. Bonds10

About 3-[2-[3-[(3E)-hexa-1,3,5-trien-3-yl]oxyphenyl]ethylamino]propan-1-ol

3-[2-[3-[(3E)-hexa-1,3,5-trien-3-yl]oxyphenyl]ethylamino]propan-1-ol (PubChem CID 167461201) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 3-[2-[3-[(3E)-hexa-1,3,5-trien-3-yl]oxyphenyl]ethylamino]propan-1-ol.

Molecular Properties

Compound Name3-[2-[3-[(3E)-hexa-1,3,5-trien-3-yl]oxyphenyl]ethylamino]propan-1-ol
PubChem CID167461201
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name3-[2-[3-[(3E)-hexa-1,3,5-trien-3-yl]oxyphenyl]ethylamino]propan-1-ol
SMILESC=C/C=C(\C=C)Oc1cccc(CCNCCCO)c1
InChIInChI=1S/C17H23NO2/c1-3-7-16(4-2)20-17-9-5-8-15(14-17)10-12-18-11-6-13-19/h3-5,7-9,14,18-19H,1-2,6,10-13H2/b16-7+
InChIKeyMQCNBVAFHHXOLP-FRKPEAEDSA-N
XLogP2.84
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-[(3E)-hexa-1,3,5-trien-3-yl]oxy-3-(methoxymethyl)benzene
CID 143729565
5-[2-(3-methylphenyl)ethylamino]pentan-1-ol
CID 62315190
ethane;1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxy-3-[(3E)-hexa-1,3,5-trien-3-yl]oxybenzene
CID 142063297
3-chloro-N-[2-(3-methoxyphenyl)ethyl]propan-1-amine
CID 115215888
N'-[2-(3-methoxyphenyl)ethyl]-N-propylpropane-1,3-diamine
CID 113410220
4-methoxy-N-[2-(3-methoxyphenyl)ethyl]butan-1-amine
CID 114009157
(1Z,3E)-3-[3-[[2-(6,7-difluoro-1H-indol-3-yl)ethylamino]methyl]phenoxy]hexa-1,3,5-trien-1-amine
CID 89318595
3-[3-(trifluoromethoxy)phenyl]propan-1-ol
CID 53434391
5-[[3-(trifluoromethoxy)phenyl]methylamino]pentan-1-ol
CID 107302851
3-[2-(4-phenylphenyl)ethylamino]propan-1-ol
CID 115217026
3-[2-(3,4-diethoxyphenyl)ethylamino]propan-1-ol
CID 82097746
molecular hydrogen;2-[2-(3-pyridin-2-yloxyphenyl)ethylamino]ethanol
CID 171653208

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[(3E)-hexa-1,3,5-trien-3-yl]oxyphenyl]ethylamino]propan-1-ol?
The IUPAC name of 3-[2-[3-[(3E)-hexa-1,3,5-trien-3-yl]oxyphenyl]ethylamino]propan-1-ol (CID 167461201) is 3-[2-[3-[(3E)-hexa-1,3,5-trien-3-yl]oxyphenyl]ethylamino]propan-1-ol.
What is the SMILES notation for 3-[2-[3-[(3E)-hexa-1,3,5-trien-3-yl]oxyphenyl]ethylamino]propan-1-ol?
The canonical SMILES for 3-[2-[3-[(3E)-hexa-1,3,5-trien-3-yl]oxyphenyl]ethylamino]propan-1-ol is C=C/C=C(\C=C)Oc1cccc(CCNCCCO)c1.
What is the InChIKey of 3-[2-[3-[(3E)-hexa-1,3,5-trien-3-yl]oxyphenyl]ethylamino]propan-1-ol?
The InChIKey is MQCNBVAFHHXOLP-FRKPEAEDSA-N. The full InChI is InChI=1S/C17H23NO2/c1-3-7-16(4-2)20-17-9-5-8-15(14-17)10-12-18-11-6-13-19/h3-5,7-9,14,18-19H,1-2,6,10-13H2/b16-7+.
What are the key properties of 3-[2-[3-[(3E)-hexa-1,3,5-trien-3-yl]oxyphenyl]ethylamino]propan-1-ol?
3-[2-[3-[(3E)-hexa-1,3,5-trien-3-yl]oxyphenyl]ethylamino]propan-1-ol has a molecular weight of 273.38 g/mol, XLogP of 2.84, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[(3E)-hexa-1,3,5-trien-3-yl]oxyphenyl]ethylamino]propan-1-ol is sourced from PubChem (CID 167461201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).