3-[4-(dimethylamino)phenyl]-N-phenylprop-2-en-1-imine oxide;hydrochloride

C17H19ClN2O — CID 87519765

IUPAC3-[4-(dimethylamino)phenyl]-N-phenylprop-2-en-1-imine oxide;hydrochloride
SMILESCN(C)c1ccc(C=CC=[N+]([O-])c2ccccc2)cc1.Cl
InChIInChI=1S/C17H18N2O.ClH/c1-18(2)16-12-10-15(11-13-16)7-6-14-19(20)17-8-4-3-5-9-17;/h3-14H,1-2H3;1H
InChIKeyZGFZRWCPNBAKHC-UHFFFAOYSA-N
MW302.81 g/mol
LogP4.10
Rot. Bonds4

About 3-[4-(dimethylamino)phenyl]-N-phenylprop-2-en-1-imine oxide;hydrochloride

3-[4-(dimethylamino)phenyl]-N-phenylprop-2-en-1-imine oxide;hydrochloride (PubChem CID 87519765) has the molecular formula C17H19ClN2O and a molecular weight of 302.81 g/mol. Its IUPAC name is 3-[4-(dimethylamino)phenyl]-N-phenylprop-2-en-1-imine oxide;hydrochloride.

Molecular Properties

Compound Name3-[4-(dimethylamino)phenyl]-N-phenylprop-2-en-1-imine oxide;hydrochloride
PubChem CID87519765
Molecular FormulaC17H19ClN2O
Molecular Weight302.81 g/mol
Exact Mass302.12
IUPAC Name3-[4-(dimethylamino)phenyl]-N-phenylprop-2-en-1-imine oxide;hydrochloride
SMILESCN(C)c1ccc(C=CC=[N+]([O-])c2ccccc2)cc1.Cl
InChIInChI=1S/C17H18N2O.ClH/c1-18(2)16-12-10-15(11-13-16)7-6-14-19(20)17-8-4-3-5-9-17;/h3-14H,1-2H3;1H
InChIKeyZGFZRWCPNBAKHC-UHFFFAOYSA-N
XLogP4.10
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.81
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-methoxyphenyl)-N-phenylprop-2-en-1-imine oxide
CID 14687590
N,N-dimethyl-4-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]aniline
CID 6015156
N,N-dimethyl-4-[(1E,3E)-4-phenylbuta-1,3-dienyl]aniline
CID 10875699
N,N-dimethyl-4-[(E)-2-[4-[(E)-2-phenylethenyl]phenyl]ethenyl]aniline
CID 132506209
N,N-dimethyl-4-[(1E,3E,5E)-6-(1-methylpyridin-1-ium-4-yl)hexa-1,3,5-trienyl]aniline
CID 20657517
[(2E,4E)-5-[4-(dimethylamino)phenyl]penta-2,4-dienylidene]-dimethylazanium
CID 134924887
4-[(Z)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]ethenyl]-N,N-dimethylaniline
CID 92530704
[(2Z,4E,6E)-7-[4-(dimethylamino)phenyl]hepta-2,4,6-trienylidene]azanium
CID 143521893
N,N-dimethyl-4-[(1E,3E)-4-(1-methylpyridin-1-ium-4-yl)buta-1,3-dienyl]aniline iodide
CID 45488916
[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-bis(1-hydroxyethyl)azanium
CID 67602401
4-[(E)-2-[6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1-oxidopyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline
CID 6307268
N,N-dimethyl-4-[2-(1-oxidopyridin-1-ium-2-yl)ethenyl]aniline
CID 3772673

Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)phenyl]-N-phenylprop-2-en-1-imine oxide;hydrochloride?
The IUPAC name of 3-[4-(dimethylamino)phenyl]-N-phenylprop-2-en-1-imine oxide;hydrochloride (CID 87519765) is 3-[4-(dimethylamino)phenyl]-N-phenylprop-2-en-1-imine oxide;hydrochloride.
What is the SMILES notation for 3-[4-(dimethylamino)phenyl]-N-phenylprop-2-en-1-imine oxide;hydrochloride?
The canonical SMILES for 3-[4-(dimethylamino)phenyl]-N-phenylprop-2-en-1-imine oxide;hydrochloride is CN(C)c1ccc(C=CC=[N+]([O-])c2ccccc2)cc1.Cl.
What is the InChIKey of 3-[4-(dimethylamino)phenyl]-N-phenylprop-2-en-1-imine oxide;hydrochloride?
The InChIKey is ZGFZRWCPNBAKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O.ClH/c1-18(2)16-12-10-15(11-13-16)7-6-14-19(20)17-8-4-3-5-9-17;/h3-14H,1-2H3;1H.
What are the key properties of 3-[4-(dimethylamino)phenyl]-N-phenylprop-2-en-1-imine oxide;hydrochloride?
3-[4-(dimethylamino)phenyl]-N-phenylprop-2-en-1-imine oxide;hydrochloride has a molecular weight of 302.81 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)phenyl]-N-phenylprop-2-en-1-imine oxide;hydrochloride is sourced from PubChem (CID 87519765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).