5-methyl-5-[3-(quinolin-8-ylmethyl)phenyl]-2,6-dihydro-1,4-oxazin-3-amine;hydrochloride

C21H22ClN3O — CID 160876166

IUPAC5-methyl-5-[3-(quinolin-8-ylmethyl)phenyl]-2,6-dihydro-1,4-oxazin-3-amine;hydrochloride
SMILESCC1(c2cccc(Cc3cccc4cccnc34)c2)COCC(N)=N1.Cl
InChIInChI=1S/C21H21N3O.ClH/c1-21(14-25-13-19(22)24-21)18-9-2-5-15(12-18)11-17-7-3-6-16-8-4-10-23-20(16)17;/h2-10,12H,11,13-14H2,1H3,(H2,22,24);1H
InChIKeyBSDAGEWYQZEKGG-UHFFFAOYSA-N
MW367.88 g/mol
LogP3.85
Rot. Bonds3

About 5-methyl-5-[3-(quinolin-8-ylmethyl)phenyl]-2,6-dihydro-1,4-oxazin-3-amine;hydrochloride

5-methyl-5-[3-(quinolin-8-ylmethyl)phenyl]-2,6-dihydro-1,4-oxazin-3-amine;hydrochloride (PubChem CID 160876166) has the molecular formula C21H22ClN3O and a molecular weight of 367.88 g/mol. Its IUPAC name is 5-methyl-5-[3-(quinolin-8-ylmethyl)phenyl]-2,6-dihydro-1,4-oxazin-3-amine;hydrochloride.

Molecular Properties

Compound Name5-methyl-5-[3-(quinolin-8-ylmethyl)phenyl]-2,6-dihydro-1,4-oxazin-3-amine;hydrochloride
PubChem CID160876166
Molecular FormulaC21H22ClN3O
Molecular Weight367.88 g/mol
Exact Mass367.15
IUPAC Name5-methyl-5-[3-(quinolin-8-ylmethyl)phenyl]-2,6-dihydro-1,4-oxazin-3-amine;hydrochloride
SMILESCC1(c2cccc(Cc3cccc4cccnc34)c2)COCC(N)=N1.Cl
InChIInChI=1S/C21H21N3O.ClH/c1-21(14-25-13-19(22)24-21)18-9-2-5-15(12-18)11-17-7-3-6-16-8-4-10-23-20(16)17;/h2-10,12H,11,13-14H2,1H3,(H2,22,24);1H
InChIKeyBSDAGEWYQZEKGG-UHFFFAOYSA-N
XLogP3.85
TPSA60.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.88
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-5-[3-(quinolin-8-ylmethyl)phenyl]-2,6-dihydro-1,4-oxazin-3-amine;hydrochloride?
The IUPAC name of 5-methyl-5-[3-(quinolin-8-ylmethyl)phenyl]-2,6-dihydro-1,4-oxazin-3-amine;hydrochloride (CID 160876166) is 5-methyl-5-[3-(quinolin-8-ylmethyl)phenyl]-2,6-dihydro-1,4-oxazin-3-amine;hydrochloride.
What is the SMILES notation for 5-methyl-5-[3-(quinolin-8-ylmethyl)phenyl]-2,6-dihydro-1,4-oxazin-3-amine;hydrochloride?
The canonical SMILES for 5-methyl-5-[3-(quinolin-8-ylmethyl)phenyl]-2,6-dihydro-1,4-oxazin-3-amine;hydrochloride is CC1(c2cccc(Cc3cccc4cccnc34)c2)COCC(N)=N1.Cl.
What is the InChIKey of 5-methyl-5-[3-(quinolin-8-ylmethyl)phenyl]-2,6-dihydro-1,4-oxazin-3-amine;hydrochloride?
The InChIKey is BSDAGEWYQZEKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O.ClH/c1-21(14-25-13-19(22)24-21)18-9-2-5-15(12-18)11-17-7-3-6-16-8-4-10-23-20(16)17;/h2-10,12H,11,13-14H2,1H3,(H2,22,24);1H.
What are the key properties of 5-methyl-5-[3-(quinolin-8-ylmethyl)phenyl]-2,6-dihydro-1,4-oxazin-3-amine;hydrochloride?
5-methyl-5-[3-(quinolin-8-ylmethyl)phenyl]-2,6-dihydro-1,4-oxazin-3-amine;hydrochloride has a molecular weight of 367.88 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-5-[3-(quinolin-8-ylmethyl)phenyl]-2,6-dihydro-1,4-oxazin-3-amine;hydrochloride is sourced from PubChem (CID 160876166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).