1-amino-4-phenylcyclohexa-2,5-dien-1-ol;ethoxyethane

C16H23NO2 — CID 71245903

IUPAC1-amino-4-phenylcyclohexa-2,5-dien-1-ol;ethoxyethane
SMILESCCOCC.NC1(O)C=CC(c2ccccc2)C=C1
InChIInChI=1S/C12H13NO.C4H10O/c13-12(14)8-6-11(7-9-12)10-4-2-1-3-5-10;1-3-5-4-2/h1-9,11,14H,13H2;3-4H2,1-2H3
InChIKeyLVMONTLIIQOIEM-UHFFFAOYSA-N
MW261.37 g/mol
LogP2.59
Rot. Bonds3

About 1-amino-4-phenylcyclohexa-2,5-dien-1-ol;ethoxyethane

1-amino-4-phenylcyclohexa-2,5-dien-1-ol;ethoxyethane (PubChem CID 71245903) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 1-amino-4-phenylcyclohexa-2,5-dien-1-ol;ethoxyethane.

Molecular Properties

Compound Name1-amino-4-phenylcyclohexa-2,5-dien-1-ol;ethoxyethane
PubChem CID71245903
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name1-amino-4-phenylcyclohexa-2,5-dien-1-ol;ethoxyethane
SMILESCCOCC.NC1(O)C=CC(c2ccccc2)C=C1
InChIInChI=1S/C12H13NO.C4H10O/c13-12(14)8-6-11(7-9-12)10-4-2-1-3-5-10;1-3-5-4-2/h1-9,11,14H,13H2;3-4H2,1-2H3
InChIKeyLVMONTLIIQOIEM-UHFFFAOYSA-N
XLogP2.59
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-4-phenylcyclohexa-2,5-dien-1-ol;ethoxyethane?
The IUPAC name of 1-amino-4-phenylcyclohexa-2,5-dien-1-ol;ethoxyethane (CID 71245903) is 1-amino-4-phenylcyclohexa-2,5-dien-1-ol;ethoxyethane.
What is the SMILES notation for 1-amino-4-phenylcyclohexa-2,5-dien-1-ol;ethoxyethane?
The canonical SMILES for 1-amino-4-phenylcyclohexa-2,5-dien-1-ol;ethoxyethane is CCOCC.NC1(O)C=CC(c2ccccc2)C=C1.
What is the InChIKey of 1-amino-4-phenylcyclohexa-2,5-dien-1-ol;ethoxyethane?
The InChIKey is LVMONTLIIQOIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO.C4H10O/c13-12(14)8-6-11(7-9-12)10-4-2-1-3-5-10;1-3-5-4-2/h1-9,11,14H,13H2;3-4H2,1-2H3.
What are the key properties of 1-amino-4-phenylcyclohexa-2,5-dien-1-ol;ethoxyethane?
1-amino-4-phenylcyclohexa-2,5-dien-1-ol;ethoxyethane has a molecular weight of 261.37 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-phenylcyclohexa-2,5-dien-1-ol;ethoxyethane is sourced from PubChem (CID 71245903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).