4-chloro-2-[(quinolin-8-ylamino)methyl]phenol

C16H13ClN2O — CID 950852

IUPAC4-chloro-2-[(quinolin-8-ylamino)methyl]phenol
SMILESOc1ccc(Cl)cc1CNc1cccc2cccnc12
InChIInChI=1S/C16H13ClN2O/c17-13-6-7-15(20)12(9-13)10-19-14-5-1-3-11-4-2-8-18-16(11)14/h1-9,19-20H,10H2
InChIKeyMLBCNCYGCAFPAD-UHFFFAOYSA-N
MW284.75 g/mol
LogP4.21
Rot. Bonds3

About 4-chloro-2-[(quinolin-8-ylamino)methyl]phenol

4-chloro-2-[(quinolin-8-ylamino)methyl]phenol (PubChem CID 950852) has the molecular formula C16H13ClN2O and a molecular weight of 284.75 g/mol. Its IUPAC name is 4-chloro-2-[(quinolin-8-ylamino)methyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[(quinolin-8-ylamino)methyl]phenol
PubChem CID950852
Molecular FormulaC16H13ClN2O
Molecular Weight284.75 g/mol
Exact Mass284.07
IUPAC Name4-chloro-2-[(quinolin-8-ylamino)methyl]phenol
SMILESOc1ccc(Cl)cc1CNc1cccc2cccnc12
InChIInChI=1S/C16H13ClN2O/c17-13-6-7-15(20)12(9-13)10-19-14-5-1-3-11-4-2-8-18-16(11)14/h1-9,19-20H,10H2
InChIKeyMLBCNCYGCAFPAD-UHFFFAOYSA-N
XLogP4.21
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.75
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(quinolin-8-ylamino)methyl]phenol?
The IUPAC name of 4-chloro-2-[(quinolin-8-ylamino)methyl]phenol (CID 950852) is 4-chloro-2-[(quinolin-8-ylamino)methyl]phenol.
What is the SMILES notation for 4-chloro-2-[(quinolin-8-ylamino)methyl]phenol?
The canonical SMILES for 4-chloro-2-[(quinolin-8-ylamino)methyl]phenol is Oc1ccc(Cl)cc1CNc1cccc2cccnc12.
What is the InChIKey of 4-chloro-2-[(quinolin-8-ylamino)methyl]phenol?
The InChIKey is MLBCNCYGCAFPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O/c17-13-6-7-15(20)12(9-13)10-19-14-5-1-3-11-4-2-8-18-16(11)14/h1-9,19-20H,10H2.
What are the key properties of 4-chloro-2-[(quinolin-8-ylamino)methyl]phenol?
4-chloro-2-[(quinolin-8-ylamino)methyl]phenol has a molecular weight of 284.75 g/mol, XLogP of 4.21, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(quinolin-8-ylamino)methyl]phenol is sourced from PubChem (CID 950852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).