6-chloro-N-ethyl-4-methyl-4-phenyl-1H-3,1-benzoxazin-2-imine;hydrochloride

C17H18Cl2N2O — CID 135413552

IUPAC6-chloro-N-ethyl-4-methyl-4-phenyl-1H-3,1-benzoxazin-2-imine;hydrochloride
SMILESCC/N=C1\Nc2ccc(Cl)cc2C(C)(c2ccccc2)O1.Cl
InChIInChI=1S/C17H17ClN2O.ClH/c1-3-19-16-20-15-10-9-13(18)11-14(15)17(2,21-16)12-7-5-4-6-8-12;/h4-11H,3H2,1-2H3,(H,19,20);1H
InChIKeySCBJXEBIMVRTJE-UHFFFAOYSA-N
MW337.25 g/mol
LogP4.84
Rot. Bonds2

About 6-chloro-N-ethyl-4-methyl-4-phenyl-1H-3,1-benzoxazin-2-imine;hydrochloride

6-chloro-N-ethyl-4-methyl-4-phenyl-1H-3,1-benzoxazin-2-imine;hydrochloride (PubChem CID 135413552) has the molecular formula C17H18Cl2N2O and a molecular weight of 337.25 g/mol. Its IUPAC name is 6-chloro-N-ethyl-4-methyl-4-phenyl-1H-3,1-benzoxazin-2-imine;hydrochloride.

Molecular Properties

Compound Name6-chloro-N-ethyl-4-methyl-4-phenyl-1H-3,1-benzoxazin-2-imine;hydrochloride
PubChem CID135413552
Molecular FormulaC17H18Cl2N2O
Molecular Weight337.25 g/mol
Exact Mass336.08
IUPAC Name6-chloro-N-ethyl-4-methyl-4-phenyl-1H-3,1-benzoxazin-2-imine;hydrochloride
SMILESCC/N=C1\Nc2ccc(Cl)cc2C(C)(c2ccccc2)O1.Cl
InChIInChI=1S/C17H17ClN2O.ClH/c1-3-19-16-20-15-10-9-13(18)11-14(15)17(2,21-16)12-7-5-4-6-8-12;/h4-11H,3H2,1-2H3,(H,19,20);1H
InChIKeySCBJXEBIMVRTJE-UHFFFAOYSA-N
XLogP4.84
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.25
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-ethyl-4-methyl-4-phenyl-1H-3,1-benzoxazin-2-imine;hydrochloride?
The IUPAC name of 6-chloro-N-ethyl-4-methyl-4-phenyl-1H-3,1-benzoxazin-2-imine;hydrochloride (CID 135413552) is 6-chloro-N-ethyl-4-methyl-4-phenyl-1H-3,1-benzoxazin-2-imine;hydrochloride.
What is the SMILES notation for 6-chloro-N-ethyl-4-methyl-4-phenyl-1H-3,1-benzoxazin-2-imine;hydrochloride?
The canonical SMILES for 6-chloro-N-ethyl-4-methyl-4-phenyl-1H-3,1-benzoxazin-2-imine;hydrochloride is CC/N=C1\Nc2ccc(Cl)cc2C(C)(c2ccccc2)O1.Cl.
What is the InChIKey of 6-chloro-N-ethyl-4-methyl-4-phenyl-1H-3,1-benzoxazin-2-imine;hydrochloride?
The InChIKey is SCBJXEBIMVRTJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O.ClH/c1-3-19-16-20-15-10-9-13(18)11-14(15)17(2,21-16)12-7-5-4-6-8-12;/h4-11H,3H2,1-2H3,(H,19,20);1H.
What are the key properties of 6-chloro-N-ethyl-4-methyl-4-phenyl-1H-3,1-benzoxazin-2-imine;hydrochloride?
6-chloro-N-ethyl-4-methyl-4-phenyl-1H-3,1-benzoxazin-2-imine;hydrochloride has a molecular weight of 337.25 g/mol, XLogP of 4.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-ethyl-4-methyl-4-phenyl-1H-3,1-benzoxazin-2-imine;hydrochloride is sourced from PubChem (CID 135413552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).