1-(7-methoxy-1,3-benzodioxol-5-yl)-N-(1-phenylethyl)methanimine

C17H17NO3 — CID 24971539

IUPAC1-(7-methoxy-1,3-benzodioxol-5-yl)-N-(1-phenylethyl)methanimine
SMILESCOc1cc(/C=N/C(C)c2ccccc2)cc2c1OCO2
InChIInChI=1S/C17H17NO3/c1-12(14-6-4-3-5-7-14)18-10-13-8-15(19-2)17-16(9-13)20-11-21-17/h3-10,12H,11H2,1-2H3/b18-10+
InChIKeyJABXFNDWFHNVCT-VCHYOVAHSA-N
MW283.33 g/mol
LogP3.60
Rot. Bonds4

About 1-(7-methoxy-1,3-benzodioxol-5-yl)-N-(1-phenylethyl)methanimine

1-(7-methoxy-1,3-benzodioxol-5-yl)-N-(1-phenylethyl)methanimine (PubChem CID 24971539) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 1-(7-methoxy-1,3-benzodioxol-5-yl)-N-(1-phenylethyl)methanimine.

Molecular Properties

Compound Name1-(7-methoxy-1,3-benzodioxol-5-yl)-N-(1-phenylethyl)methanimine
PubChem CID24971539
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name1-(7-methoxy-1,3-benzodioxol-5-yl)-N-(1-phenylethyl)methanimine
SMILESCOc1cc(/C=N/C(C)c2ccccc2)cc2c1OCO2
InChIInChI=1S/C17H17NO3/c1-12(14-6-4-3-5-7-14)18-10-13-8-15(19-2)17-16(9-13)20-11-21-17/h3-10,12H,11H2,1-2H3/b18-10+
InChIKeyJABXFNDWFHNVCT-VCHYOVAHSA-N
XLogP3.60
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3,5-dimethoxyphenyl)-N-(1-phenylethyl)methanimine
CID 134883991
1-(4-methoxyphenyl)-N-[(1S)-1-phenylethyl]methanimine
CID 778491
(Z)-2-cyano-3-(7-methoxy-1,3-benzodioxol-5-yl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 124657288
1-[4-(4-methoxyphenyl)phenyl]-N-[(1S)-1-phenylethyl]methanimine
CID 101125000
(5R)-5-ethyl-3-[(Z)-(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-5-phenylimidazolidine-2,4-dione
CID 9297483
2-methoxy-5-[(E)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]aniline
CID 6311286
N-[(Z)-(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-4-(3-methylbutoxy)benzamide
CID 9215886
4-hydroxy-N-[(Z)-(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 9072987
3,4-dimethoxy-N-[(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 6733172
1-(2,5-dimethoxyphenyl)-N-[(1S)-1-phenylethyl]methanimine
CID 10849591
2-methoxy-5-[(Z)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]benzene-1,3-diol
CID 71459992
(E)-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-oxobut-3-enoic acid
CID 103200055

Frequently Asked Questions

What is the IUPAC name of 1-(7-methoxy-1,3-benzodioxol-5-yl)-N-(1-phenylethyl)methanimine?
The IUPAC name of 1-(7-methoxy-1,3-benzodioxol-5-yl)-N-(1-phenylethyl)methanimine (CID 24971539) is 1-(7-methoxy-1,3-benzodioxol-5-yl)-N-(1-phenylethyl)methanimine.
What is the SMILES notation for 1-(7-methoxy-1,3-benzodioxol-5-yl)-N-(1-phenylethyl)methanimine?
The canonical SMILES for 1-(7-methoxy-1,3-benzodioxol-5-yl)-N-(1-phenylethyl)methanimine is COc1cc(/C=N/C(C)c2ccccc2)cc2c1OCO2.
What is the InChIKey of 1-(7-methoxy-1,3-benzodioxol-5-yl)-N-(1-phenylethyl)methanimine?
The InChIKey is JABXFNDWFHNVCT-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H17NO3/c1-12(14-6-4-3-5-7-14)18-10-13-8-15(19-2)17-16(9-13)20-11-21-17/h3-10,12H,11H2,1-2H3/b18-10+.
What are the key properties of 1-(7-methoxy-1,3-benzodioxol-5-yl)-N-(1-phenylethyl)methanimine?
1-(7-methoxy-1,3-benzodioxol-5-yl)-N-(1-phenylethyl)methanimine has a molecular weight of 283.33 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-methoxy-1,3-benzodioxol-5-yl)-N-(1-phenylethyl)methanimine is sourced from PubChem (CID 24971539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).