1-(1,3-benzodioxol-5-yl)-N-[2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl]methanimine

C22H33NO3 — CID 4552064

IUPAC1-(1,3-benzodioxol-5-yl)-N-[2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl]methanimine
SMILESCC(C)CCC1(CC/N=C/c2ccc3c(c2)OCO3)CCOC(C)(C)C1
InChIInChI=1S/C22H33NO3/c1-17(2)7-8-22(10-12-26-21(3,4)15-22)9-11-23-14-18-5-6-19-20(13-18)25-16-24-19/h5-6,13-14,17H,7-12,15-16H2,1-4H3/b23-14+
InChIKeyIJZWOXUHBZIEBU-OEAKJJBVSA-N
MW359.51 g/mol
LogP5.24
Rot. Bonds7

About 1-(1,3-benzodioxol-5-yl)-N-[2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl]methanimine

1-(1,3-benzodioxol-5-yl)-N-[2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl]methanimine (PubChem CID 4552064) has the molecular formula C22H33NO3 and a molecular weight of 359.51 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl]methanimine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl]methanimine
PubChem CID4552064
Molecular FormulaC22H33NO3
Molecular Weight359.51 g/mol
Exact Mass359.25
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl]methanimine
SMILESCC(C)CCC1(CC/N=C/c2ccc3c(c2)OCO3)CCOC(C)(C)C1
InChIInChI=1S/C22H33NO3/c1-17(2)7-8-22(10-12-26-21(3,4)15-22)9-11-23-14-18-5-6-19-20(13-18)25-16-24-19/h5-6,13-14,17H,7-12,15-16H2,1-4H3/b23-14+
InChIKeyIJZWOXUHBZIEBU-OEAKJJBVSA-N
XLogP5.24
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.51
LogP ≤ 55.24
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

N-(1,3-benzodioxol-5-ylmethyl)-2-[(2R,4S)-2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]ethanamine
CID 7091291
N-[2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 3761760
1-(1,3-benzodioxol-5-yl)-N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]methanimine
CID 14565945
5-[(E)-2-[7-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-9-methyl-9-propylfluoren-2-yl]ethenyl]-1,3-benzodioxole
CID 59815185
N-[2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl]-1-phenylmethanimine
CID 15998000
(E)-4-(1,3-benzodioxol-5-yl)-1-(dimethylamino)but-3-en-2-ol
CID 145453443
formaldehyde;5-[(E)-prop-1-enyl]-1,3-benzodioxole
CID 6442051
(4S)-4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2,2-dimethyloxan-4-ol
CID 753773
(1R,2S,6S,7R)-4-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 23307017
5-[(E)-2-[7-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-9,9-dipropylfluoren-2-yl]ethenyl]-1,3-benzodioxole
CID 58596356
5-(2-methylpropyl)-1,3-benzodioxole;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine
CID 162024292
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl]methanimine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl]methanimine (CID 4552064) is 1-(1,3-benzodioxol-5-yl)-N-[2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl]methanimine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl]methanimine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl]methanimine is CC(C)CCC1(CC/N=C/c2ccc3c(c2)OCO3)CCOC(C)(C)C1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl]methanimine?
The InChIKey is IJZWOXUHBZIEBU-OEAKJJBVSA-N. The full InChI is InChI=1S/C22H33NO3/c1-17(2)7-8-22(10-12-26-21(3,4)15-22)9-11-23-14-18-5-6-19-20(13-18)25-16-24-19/h5-6,13-14,17H,7-12,15-16H2,1-4H3/b23-14+.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl]methanimine?
1-(1,3-benzodioxol-5-yl)-N-[2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl]methanimine has a molecular weight of 359.51 g/mol, XLogP of 5.24, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-[2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl]methanimine is sourced from PubChem (CID 4552064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).