2-chloro-6-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]phenol

C16H17ClN2O — CID 115958889

IUPAC2-chloro-6-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]phenol
SMILESCN1CCN(Cc2cccc(Cl)c2O)c2ccccc21
InChIInChI=1S/C16H17ClN2O/c1-18-9-10-19(15-8-3-2-7-14(15)18)11-12-5-4-6-13(17)16(12)20/h2-8,20H,9-11H2,1H3
InChIKeyUJVSFLQJCRQBHS-UHFFFAOYSA-N
MW288.78 g/mol
LogP3.50
Rot. Bonds2

About 2-chloro-6-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]phenol

2-chloro-6-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]phenol (PubChem CID 115958889) has the molecular formula C16H17ClN2O and a molecular weight of 288.78 g/mol. Its IUPAC name is 2-chloro-6-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]phenol.

Molecular Properties

Compound Name2-chloro-6-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]phenol
PubChem CID115958889
Molecular FormulaC16H17ClN2O
Molecular Weight288.78 g/mol
Exact Mass288.10
IUPAC Name2-chloro-6-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]phenol
SMILESCN1CCN(Cc2cccc(Cl)c2O)c2ccccc21
InChIInChI=1S/C16H17ClN2O/c1-18-9-10-19(15-8-3-2-7-14(15)18)11-12-5-4-6-13(17)16(12)20/h2-8,20H,9-11H2,1H3
InChIKeyUJVSFLQJCRQBHS-UHFFFAOYSA-N
XLogP3.50
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.78
LogP ≤ 53.50
H-Bond Donors ≤ 51
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 2-chloro-6-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]phenol?
The IUPAC name of 2-chloro-6-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]phenol (CID 115958889) is 2-chloro-6-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]phenol.
What is the SMILES notation for 2-chloro-6-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]phenol?
The canonical SMILES for 2-chloro-6-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]phenol is CN1CCN(Cc2cccc(Cl)c2O)c2ccccc21.
What is the InChIKey of 2-chloro-6-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]phenol?
The InChIKey is UJVSFLQJCRQBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O/c1-18-9-10-19(15-8-3-2-7-14(15)18)11-12-5-4-6-13(17)16(12)20/h2-8,20H,9-11H2,1H3.
What are the key properties of 2-chloro-6-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]phenol?
2-chloro-6-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]phenol has a molecular weight of 288.78 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]phenol is sourced from PubChem (CID 115958889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).