5-[(E)-2-[4-(butylamino)phenyl]ethenyl]benzene-1,3-diol

C18H21NO2 — CID 134602879

IUPAC5-[(E)-2-[4-(butylamino)phenyl]ethenyl]benzene-1,3-diol
SMILESCCCCNc1ccc(/C=C/c2cc(O)cc(O)c2)cc1
InChIInChI=1S/C18H21NO2/c1-2-3-10-19-16-8-6-14(7-9-16)4-5-15-11-17(20)13-18(21)12-15/h4-9,11-13,19-21H,2-3,10H2,1H3/b5-4+
InChIKeyROQUEPSGTMAOPN-SNAWJCMRSA-N
MW283.37 g/mol
LogP4.48
Rot. Bonds6

About 5-[(E)-2-[4-(butylamino)phenyl]ethenyl]benzene-1,3-diol

5-[(E)-2-[4-(butylamino)phenyl]ethenyl]benzene-1,3-diol (PubChem CID 134602879) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is 5-[(E)-2-[4-(butylamino)phenyl]ethenyl]benzene-1,3-diol.

Molecular Properties

Compound Name5-[(E)-2-[4-(butylamino)phenyl]ethenyl]benzene-1,3-diol
PubChem CID134602879
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name5-[(E)-2-[4-(butylamino)phenyl]ethenyl]benzene-1,3-diol
SMILESCCCCNc1ccc(/C=C/c2cc(O)cc(O)c2)cc1
InChIInChI=1S/C18H21NO2/c1-2-3-10-19-16-8-6-14(7-9-16)4-5-15-11-17(20)13-18(21)12-15/h4-9,11-13,19-21H,2-3,10H2,1H3/b5-4+
InChIKeyROQUEPSGTMAOPN-SNAWJCMRSA-N
XLogP4.48
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-[4-(butylamino)phenyl]ethenyl]benzene-1,3-diol?
The IUPAC name of 5-[(E)-2-[4-(butylamino)phenyl]ethenyl]benzene-1,3-diol (CID 134602879) is 5-[(E)-2-[4-(butylamino)phenyl]ethenyl]benzene-1,3-diol.
What is the SMILES notation for 5-[(E)-2-[4-(butylamino)phenyl]ethenyl]benzene-1,3-diol?
The canonical SMILES for 5-[(E)-2-[4-(butylamino)phenyl]ethenyl]benzene-1,3-diol is CCCCNc1ccc(/C=C/c2cc(O)cc(O)c2)cc1.
What is the InChIKey of 5-[(E)-2-[4-(butylamino)phenyl]ethenyl]benzene-1,3-diol?
The InChIKey is ROQUEPSGTMAOPN-SNAWJCMRSA-N. The full InChI is InChI=1S/C18H21NO2/c1-2-3-10-19-16-8-6-14(7-9-16)4-5-15-11-17(20)13-18(21)12-15/h4-9,11-13,19-21H,2-3,10H2,1H3/b5-4+.
What are the key properties of 5-[(E)-2-[4-(butylamino)phenyl]ethenyl]benzene-1,3-diol?
5-[(E)-2-[4-(butylamino)phenyl]ethenyl]benzene-1,3-diol has a molecular weight of 283.37 g/mol, XLogP of 4.48, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-[4-(butylamino)phenyl]ethenyl]benzene-1,3-diol is sourced from PubChem (CID 134602879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).