4-(6-benzylidene-2-phenylcyclohexen-1-yl)oxy-N-ethylbutan-1-amine

C25H31NO — CID 54252219

IUPAC4-(6-benzylidene-2-phenylcyclohexen-1-yl)oxy-N-ethylbutan-1-amine
SMILESCCNCCCCOC1=C(c2ccccc2)CCCC1=Cc1ccccc1
InChIInChI=1S/C25H31NO/c1-2-26-18-9-10-19-27-25-23(20-21-12-5-3-6-13-21)16-11-17-24(25)22-14-7-4-8-15-22/h3-8,12-15,20,26H,2,9-11,16-19H2,1H3
InChIKeyQXOFKHQQCMJBLU-UHFFFAOYSA-N
MW361.53 g/mol
LogP6.07
Rot. Bonds9

About 4-(6-benzylidene-2-phenylcyclohexen-1-yl)oxy-N-ethylbutan-1-amine

4-(6-benzylidene-2-phenylcyclohexen-1-yl)oxy-N-ethylbutan-1-amine (PubChem CID 54252219) has the molecular formula C25H31NO and a molecular weight of 361.53 g/mol. Its IUPAC name is 4-(6-benzylidene-2-phenylcyclohexen-1-yl)oxy-N-ethylbutan-1-amine.

Molecular Properties

Compound Name4-(6-benzylidene-2-phenylcyclohexen-1-yl)oxy-N-ethylbutan-1-amine
PubChem CID54252219
Molecular FormulaC25H31NO
Molecular Weight361.53 g/mol
Exact Mass361.24
IUPAC Name4-(6-benzylidene-2-phenylcyclohexen-1-yl)oxy-N-ethylbutan-1-amine
SMILESCCNCCCCOC1=C(c2ccccc2)CCCC1=Cc1ccccc1
InChIInChI=1S/C25H31NO/c1-2-26-18-9-10-19-27-25-23(20-21-12-5-3-6-13-21)16-11-17-24(25)22-14-7-4-8-15-22/h3-8,12-15,20,26H,2,9-11,16-19H2,1H3
InChIKeyQXOFKHQQCMJBLU-UHFFFAOYSA-N
XLogP6.07
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.53
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(6-benzylidene-2-phenylcyclohexen-1-yl)oxy-N-ethylbutan-1-amine?
The IUPAC name of 4-(6-benzylidene-2-phenylcyclohexen-1-yl)oxy-N-ethylbutan-1-amine (CID 54252219) is 4-(6-benzylidene-2-phenylcyclohexen-1-yl)oxy-N-ethylbutan-1-amine.
What is the SMILES notation for 4-(6-benzylidene-2-phenylcyclohexen-1-yl)oxy-N-ethylbutan-1-amine?
The canonical SMILES for 4-(6-benzylidene-2-phenylcyclohexen-1-yl)oxy-N-ethylbutan-1-amine is CCNCCCCOC1=C(c2ccccc2)CCCC1=Cc1ccccc1.
What is the InChIKey of 4-(6-benzylidene-2-phenylcyclohexen-1-yl)oxy-N-ethylbutan-1-amine?
The InChIKey is QXOFKHQQCMJBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO/c1-2-26-18-9-10-19-27-25-23(20-21-12-5-3-6-13-21)16-11-17-24(25)22-14-7-4-8-15-22/h3-8,12-15,20,26H,2,9-11,16-19H2,1H3.
What are the key properties of 4-(6-benzylidene-2-phenylcyclohexen-1-yl)oxy-N-ethylbutan-1-amine?
4-(6-benzylidene-2-phenylcyclohexen-1-yl)oxy-N-ethylbutan-1-amine has a molecular weight of 361.53 g/mol, XLogP of 6.07, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-benzylidene-2-phenylcyclohexen-1-yl)oxy-N-ethylbutan-1-amine is sourced from PubChem (CID 54252219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).