5-[(4-chloroanilino)methyl]quinolin-1-ium-8-ol

C16H14ClN2O+ — CID 4744405

IUPAC5-[(4-chloroanilino)methyl]quinolin-1-ium-8-ol
SMILESOc1ccc(CNc2ccc(Cl)cc2)c2ccc[nH+]c12
InChIInChI=1S/C16H13ClN2O/c17-12-4-6-13(7-5-12)19-10-11-3-8-15(20)16-14(11)2-1-9-18-16/h1-9,19-20H,10H2/p+1
InChIKeySWCYRPKMLGTKKE-UHFFFAOYSA-O
MW285.75 g/mol
LogP3.62
Rot. Bonds3

About 5-[(4-chloroanilino)methyl]quinolin-1-ium-8-ol

5-[(4-chloroanilino)methyl]quinolin-1-ium-8-ol (PubChem CID 4744405) has the molecular formula C16H14ClN2O+ and a molecular weight of 285.75 g/mol. Its IUPAC name is 5-[(4-chloroanilino)methyl]quinolin-1-ium-8-ol.

Molecular Properties

Compound Name5-[(4-chloroanilino)methyl]quinolin-1-ium-8-ol
PubChem CID4744405
Molecular FormulaC16H14ClN2O+
Molecular Weight285.75 g/mol
Exact Mass285.08
IUPAC Name5-[(4-chloroanilino)methyl]quinolin-1-ium-8-ol
SMILESOc1ccc(CNc2ccc(Cl)cc2)c2ccc[nH+]c12
InChIInChI=1S/C16H13ClN2O/c17-12-4-6-13(7-5-12)19-10-11-3-8-15(20)16-14(11)2-1-9-18-16/h1-9,19-20H,10H2/p+1
InChIKeySWCYRPKMLGTKKE-UHFFFAOYSA-O
XLogP3.62
TPSA46.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.75
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chloroanilino)methyl]quinolin-1-ium-8-ol?
The IUPAC name of 5-[(4-chloroanilino)methyl]quinolin-1-ium-8-ol (CID 4744405) is 5-[(4-chloroanilino)methyl]quinolin-1-ium-8-ol.
What is the SMILES notation for 5-[(4-chloroanilino)methyl]quinolin-1-ium-8-ol?
The canonical SMILES for 5-[(4-chloroanilino)methyl]quinolin-1-ium-8-ol is Oc1ccc(CNc2ccc(Cl)cc2)c2ccc[nH+]c12.
What is the InChIKey of 5-[(4-chloroanilino)methyl]quinolin-1-ium-8-ol?
The InChIKey is SWCYRPKMLGTKKE-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H13ClN2O/c17-12-4-6-13(7-5-12)19-10-11-3-8-15(20)16-14(11)2-1-9-18-16/h1-9,19-20H,10H2/p+1.
What are the key properties of 5-[(4-chloroanilino)methyl]quinolin-1-ium-8-ol?
5-[(4-chloroanilino)methyl]quinolin-1-ium-8-ol has a molecular weight of 285.75 g/mol, XLogP of 3.62, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chloroanilino)methyl]quinolin-1-ium-8-ol is sourced from PubChem (CID 4744405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).