ethane;4-[[(E)-1-(4-methylphenyl)ethylideneamino]oxymethyl]benzonitrile

C19H22N2O — CID 145492702

IUPACethane;4-[[(E)-1-(4-methylphenyl)ethylideneamino]oxymethyl]benzonitrile
SMILESC/C(=N\OCc1ccc(C#N)cc1)c1ccc(C)cc1.CC
InChIInChI=1S/C17H16N2O.C2H6/c1-13-3-9-17(10-4-13)14(2)19-20-12-16-7-5-15(11-18)6-8-16;1-2/h3-10H,12H2,1-2H3;1-2H3/b19-14+;
InChIKeyLTDZIVVVTIBGFT-UGAWPWHASA-N
MW294.40 g/mol
LogP4.83
Rot. Bonds4

About ethane;4-[[(E)-1-(4-methylphenyl)ethylideneamino]oxymethyl]benzonitrile

ethane;4-[[(E)-1-(4-methylphenyl)ethylideneamino]oxymethyl]benzonitrile (PubChem CID 145492702) has the molecular formula C19H22N2O and a molecular weight of 294.40 g/mol. Its IUPAC name is ethane;4-[[(E)-1-(4-methylphenyl)ethylideneamino]oxymethyl]benzonitrile.

Molecular Properties

Compound Nameethane;4-[[(E)-1-(4-methylphenyl)ethylideneamino]oxymethyl]benzonitrile
PubChem CID145492702
Molecular FormulaC19H22N2O
Molecular Weight294.40 g/mol
Exact Mass294.17
IUPAC Nameethane;4-[[(E)-1-(4-methylphenyl)ethylideneamino]oxymethyl]benzonitrile
SMILESC/C(=N\OCc1ccc(C#N)cc1)c1ccc(C)cc1.CC
InChIInChI=1S/C17H16N2O.C2H6/c1-13-3-9-17(10-4-13)14(2)19-20-12-16-7-5-15(11-18)6-8-16;1-2/h3-10H,12H2,1-2H3;1-2H3/b19-14+;
InChIKeyLTDZIVVVTIBGFT-UGAWPWHASA-N
XLogP4.83
TPSA45.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-C-methyl-N-phenylmethoxycarbonimidoyl]benzonitrile
CID 46566994
3-(C-methyl-N-phenylmethoxycarbonimidoyl)benzonitrile
CID 73433324
N'-[(4-cyanophenyl)methoxy]benzenecarboximidamide
CID 2479295
(E)-N-[(4-methylphenyl)methoxy]-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]ethanimine
CID 118975002
(E)-N-[(4-methylphenyl)methoxy]-1-[4-(1,2,4-triazol-1-ylmethoxy)phenyl]ethanimine
CID 118974990
2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]acetonitrile
CID 118238868
N'-[(4-cyanophenyl)methoxy]-3-methoxypropanimidamide
CID 75614092
N-[3-[(4-methylphenyl)methoxyimino]butan-2-ylidene]hydroxylamine
CID 137187620
(E)-3,3-dimethyl-N-[(4-methylphenyl)methoxy]butan-2-imine
CID 88538917
(E)-1-(4-bromophenyl)-N-phenylmethoxyethanimine
CID 71724198
1-(4-ethoxyphenyl)-N-phenylmethoxyethanimine
CID 141463783
4-[(Z)-C-methyl-N-[(Z)-(4-methylphenyl)methylideneamino]carbonimidoyl]benzonitrile
CID 54241340

Frequently Asked Questions

What is the IUPAC name of ethane;4-[[(E)-1-(4-methylphenyl)ethylideneamino]oxymethyl]benzonitrile?
The IUPAC name of ethane;4-[[(E)-1-(4-methylphenyl)ethylideneamino]oxymethyl]benzonitrile (CID 145492702) is ethane;4-[[(E)-1-(4-methylphenyl)ethylideneamino]oxymethyl]benzonitrile.
What is the SMILES notation for ethane;4-[[(E)-1-(4-methylphenyl)ethylideneamino]oxymethyl]benzonitrile?
The canonical SMILES for ethane;4-[[(E)-1-(4-methylphenyl)ethylideneamino]oxymethyl]benzonitrile is C/C(=N\OCc1ccc(C#N)cc1)c1ccc(C)cc1.CC.
What is the InChIKey of ethane;4-[[(E)-1-(4-methylphenyl)ethylideneamino]oxymethyl]benzonitrile?
The InChIKey is LTDZIVVVTIBGFT-UGAWPWHASA-N. The full InChI is InChI=1S/C17H16N2O.C2H6/c1-13-3-9-17(10-4-13)14(2)19-20-12-16-7-5-15(11-18)6-8-16;1-2/h3-10H,12H2,1-2H3;1-2H3/b19-14+;.
What are the key properties of ethane;4-[[(E)-1-(4-methylphenyl)ethylideneamino]oxymethyl]benzonitrile?
ethane;4-[[(E)-1-(4-methylphenyl)ethylideneamino]oxymethyl]benzonitrile has a molecular weight of 294.40 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[[(E)-1-(4-methylphenyl)ethylideneamino]oxymethyl]benzonitrile is sourced from PubChem (CID 145492702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).