9-(3-chlorophenyl)-6-ethyliminoxanthen-3-amine

C21H17ClN2O — CID 23758705

IUPAC9-(3-chlorophenyl)-6-ethyliminoxanthen-3-amine
SMILESCC/N=c1\ccc2c(-c3cccc(Cl)c3)c3ccc(N)cc3oc-2c1
InChIInChI=1S/C21H17ClN2O/c1-2-24-16-7-9-18-20(12-16)25-19-11-15(23)6-8-17(19)21(18)13-4-3-5-14(22)10-13/h3-12H,2,23H2,1H3/b24-16+
InChIKeyFDAPTFUFRKSRJH-LFVJCYFKSA-N
MW348.83 g/mol
LogP5.36
Rot. Bonds2

About 9-(3-chlorophenyl)-6-ethyliminoxanthen-3-amine

9-(3-chlorophenyl)-6-ethyliminoxanthen-3-amine (PubChem CID 23758705) has the molecular formula C21H17ClN2O and a molecular weight of 348.83 g/mol. Its IUPAC name is 9-(3-chlorophenyl)-6-ethyliminoxanthen-3-amine.

Molecular Properties

Compound Name9-(3-chlorophenyl)-6-ethyliminoxanthen-3-amine
PubChem CID23758705
Molecular FormulaC21H17ClN2O
Molecular Weight348.83 g/mol
Exact Mass348.10
IUPAC Name9-(3-chlorophenyl)-6-ethyliminoxanthen-3-amine
SMILESCC/N=c1\ccc2c(-c3cccc(Cl)c3)c3ccc(N)cc3oc-2c1
InChIInChI=1S/C21H17ClN2O/c1-2-24-16-7-9-18-20(12-16)25-19-11-15(23)6-8-17(19)21(18)13-4-3-5-14(22)10-13/h3-12H,2,23H2,1H3/b24-16+
InChIKeyFDAPTFUFRKSRJH-LFVJCYFKSA-N
XLogP5.36
TPSA51.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.83
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(3-chlorophenyl)-6-ethyliminoxanthen-3-amine?
The IUPAC name of 9-(3-chlorophenyl)-6-ethyliminoxanthen-3-amine (CID 23758705) is 9-(3-chlorophenyl)-6-ethyliminoxanthen-3-amine.
What is the SMILES notation for 9-(3-chlorophenyl)-6-ethyliminoxanthen-3-amine?
The canonical SMILES for 9-(3-chlorophenyl)-6-ethyliminoxanthen-3-amine is CC/N=c1\ccc2c(-c3cccc(Cl)c3)c3ccc(N)cc3oc-2c1.
What is the InChIKey of 9-(3-chlorophenyl)-6-ethyliminoxanthen-3-amine?
The InChIKey is FDAPTFUFRKSRJH-LFVJCYFKSA-N. The full InChI is InChI=1S/C21H17ClN2O/c1-2-24-16-7-9-18-20(12-16)25-19-11-15(23)6-8-17(19)21(18)13-4-3-5-14(22)10-13/h3-12H,2,23H2,1H3/b24-16+.
What are the key properties of 9-(3-chlorophenyl)-6-ethyliminoxanthen-3-amine?
9-(3-chlorophenyl)-6-ethyliminoxanthen-3-amine has a molecular weight of 348.83 g/mol, XLogP of 5.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-chlorophenyl)-6-ethyliminoxanthen-3-amine is sourced from PubChem (CID 23758705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).