5-[2-[2-(4-hydroxy-5-methylcyclohexa-2,4-dien-1-yl)ethylamino]ethyl]cyclohexa-3,5-diene-1,3-diol

C17H25NO3 — CID 134534540

IUPAC5-[2-[2-(4-hydroxy-5-methylcyclohexa-2,4-dien-1-yl)ethylamino]ethyl]cyclohexa-3,5-diene-1,3-diol
SMILESCC1=C(O)C=CC(CCNCCC2=CC(O)CC(O)=C2)C1
InChIInChI=1S/C17H25NO3/c1-12-8-13(2-3-17(12)21)4-6-18-7-5-14-9-15(19)11-16(20)10-14/h2-3,9-10,13,15,18-21H,4-8,11H2,1H3
InChIKeyLPMGVTBCKABFHB-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.90
Rot. Bonds6

About 5-[2-[2-(4-hydroxy-5-methylcyclohexa-2,4-dien-1-yl)ethylamino]ethyl]cyclohexa-3,5-diene-1,3-diol

5-[2-[2-(4-hydroxy-5-methylcyclohexa-2,4-dien-1-yl)ethylamino]ethyl]cyclohexa-3,5-diene-1,3-diol (PubChem CID 134534540) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 5-[2-[2-(4-hydroxy-5-methylcyclohexa-2,4-dien-1-yl)ethylamino]ethyl]cyclohexa-3,5-diene-1,3-diol.

Molecular Properties

Compound Name5-[2-[2-(4-hydroxy-5-methylcyclohexa-2,4-dien-1-yl)ethylamino]ethyl]cyclohexa-3,5-diene-1,3-diol
PubChem CID134534540
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name5-[2-[2-(4-hydroxy-5-methylcyclohexa-2,4-dien-1-yl)ethylamino]ethyl]cyclohexa-3,5-diene-1,3-diol
SMILESCC1=C(O)C=CC(CCNCCC2=CC(O)CC(O)=C2)C1
InChIInChI=1S/C17H25NO3/c1-12-8-13(2-3-17(12)21)4-6-18-7-5-14-9-15(19)11-16(20)10-14/h2-3,9-10,13,15,18-21H,4-8,11H2,1H3
InChIKeyLPMGVTBCKABFHB-UHFFFAOYSA-N
XLogP2.90
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 134534573
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Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-(4-hydroxy-5-methylcyclohexa-2,4-dien-1-yl)ethylamino]ethyl]cyclohexa-3,5-diene-1,3-diol?
The IUPAC name of 5-[2-[2-(4-hydroxy-5-methylcyclohexa-2,4-dien-1-yl)ethylamino]ethyl]cyclohexa-3,5-diene-1,3-diol (CID 134534540) is 5-[2-[2-(4-hydroxy-5-methylcyclohexa-2,4-dien-1-yl)ethylamino]ethyl]cyclohexa-3,5-diene-1,3-diol.
What is the SMILES notation for 5-[2-[2-(4-hydroxy-5-methylcyclohexa-2,4-dien-1-yl)ethylamino]ethyl]cyclohexa-3,5-diene-1,3-diol?
The canonical SMILES for 5-[2-[2-(4-hydroxy-5-methylcyclohexa-2,4-dien-1-yl)ethylamino]ethyl]cyclohexa-3,5-diene-1,3-diol is CC1=C(O)C=CC(CCNCCC2=CC(O)CC(O)=C2)C1.
What is the InChIKey of 5-[2-[2-(4-hydroxy-5-methylcyclohexa-2,4-dien-1-yl)ethylamino]ethyl]cyclohexa-3,5-diene-1,3-diol?
The InChIKey is LPMGVTBCKABFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-12-8-13(2-3-17(12)21)4-6-18-7-5-14-9-15(19)11-16(20)10-14/h2-3,9-10,13,15,18-21H,4-8,11H2,1H3.
What are the key properties of 5-[2-[2-(4-hydroxy-5-methylcyclohexa-2,4-dien-1-yl)ethylamino]ethyl]cyclohexa-3,5-diene-1,3-diol?
5-[2-[2-(4-hydroxy-5-methylcyclohexa-2,4-dien-1-yl)ethylamino]ethyl]cyclohexa-3,5-diene-1,3-diol has a molecular weight of 291.39 g/mol, XLogP of 2.90, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-(4-hydroxy-5-methylcyclohexa-2,4-dien-1-yl)ethylamino]ethyl]cyclohexa-3,5-diene-1,3-diol is sourced from PubChem (CID 134534540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).