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

C17H17ClN2O — CID 135413553

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IUPAC6-chloro-N-ethyl-4-methyl-4-phenyl-1H-3,1-benzoxazin-2-imine
SMILESCC/N=C1\Nc2ccc(Cl)cc2C(C)(c2ccccc2)O1
InChIInChI=1S/C17H17ClN2O/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)
InChIKeyIBYCYJFUEJQSMK-UHFFFAOYSA-N
MW300.79 g/mol
LogP4.42
Rot. Bonds2

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

6-chloro-N-ethyl-4-methyl-4-phenyl-1H-3,1-benzoxazin-2-imine (PubChem CID 135413553) has the molecular formula C17H17ClN2O and a molecular weight of 300.79 g/mol. Its IUPAC name is 6-chloro-N-ethyl-4-methyl-4-phenyl-1H-3,1-benzoxazin-2-imine.

Molecular Properties

Compound Name6-chloro-N-ethyl-4-methyl-4-phenyl-1H-3,1-benzoxazin-2-imine
PubChem CID135413553
Molecular FormulaC17H17ClN2O
Molecular Weight300.79 g/mol
Exact Mass300.10
IUPAC Name6-chloro-N-ethyl-4-methyl-4-phenyl-1H-3,1-benzoxazin-2-imine
SMILESCC/N=C1\Nc2ccc(Cl)cc2C(C)(c2ccccc2)O1
InChIInChI=1S/C17H17ClN2O/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)
InChIKeyIBYCYJFUEJQSMK-UHFFFAOYSA-N
XLogP4.42
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-(3-chlorophenyl)-4-methyl-4-prop-2-enyl-1H-3,1-benzoxazine-2-thione
CID 10449284
Etifoxine hydrochloride
CID 135413552
6-(3-Chloro-phenyl)-2,2,4,4-tetramethyl-1,4-dihydro-2H-benzo[d][1,3]oxazine
CID 9851926
6-(3-chlorophenyl)-4,4-diethyl-1H-3,1-benzoxazine-2-thione
CID 10471922
6-(3-Chlorophenyl)-2,4,4-trimethyl-1,4-dihydro-2H-3,1-benzoxazine
CID 23435611
(4S)-6-chloro-4-ethyl-4-phenyl-1H-3,1-benzoxazin-2-one
CID 44332246
(4S)-6-chloro-4-ethyl-4-propyl-1H-3,1-benzoxazin-2-one
CID 44332288
(4S)-6-chloro-4-ethynyl-4-phenyl-1H-3,1-benzoxazin-2-one
CID 44332290
6-chloro-4,4-diethyl-1H-3,1-benzoxazin-2-one
CID 477142
4H-3,1-Benzoxazin-2-one, 1,2-dihydro-6-chloro-4,4-dimethyl-
CID 30631
(4S)-4-tert-butyl-6-chloro-4-propyl-1H-3,1-benzoxazin-2-one
CID 44332196
(4S)-6-chloro-4-phenyl-4-propyl-1H-3,1-benzoxazin-2-one
CID 44332247

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-ethyl-4-methyl-4-phenyl-1H-3,1-benzoxazin-2-imine?
The IUPAC name of 6-chloro-N-ethyl-4-methyl-4-phenyl-1H-3,1-benzoxazin-2-imine (CID 135413553) is 6-chloro-N-ethyl-4-methyl-4-phenyl-1H-3,1-benzoxazin-2-imine.
What is the SMILES notation for 6-chloro-N-ethyl-4-methyl-4-phenyl-1H-3,1-benzoxazin-2-imine?
The canonical SMILES for 6-chloro-N-ethyl-4-methyl-4-phenyl-1H-3,1-benzoxazin-2-imine is CC/N=C1\Nc2ccc(Cl)cc2C(C)(c2ccccc2)O1.
What is the InChIKey of 6-chloro-N-ethyl-4-methyl-4-phenyl-1H-3,1-benzoxazin-2-imine?
The InChIKey is IBYCYJFUEJQSMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O/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).
What are the key properties of 6-chloro-N-ethyl-4-methyl-4-phenyl-1H-3,1-benzoxazin-2-imine?
6-chloro-N-ethyl-4-methyl-4-phenyl-1H-3,1-benzoxazin-2-imine has a molecular weight of 300.79 g/mol, XLogP of 4.42, 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 is sourced from PubChem (CID 135413553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).