N-(3-methyl-1-phenylmethoxybutan-2-yl)-1-phenylmethanimine oxide

C19H23NO2 — CID 134884538

IUPACN-(3-methyl-1-phenylmethoxybutan-2-yl)-1-phenylmethanimine oxide
SMILESCC(C)C(COCc1ccccc1)/[N+]([O-])=C/c1ccccc1
InChIInChI=1S/C19H23NO2/c1-16(2)19(15-22-14-18-11-7-4-8-12-18)20(21)13-17-9-5-3-6-10-17/h3-13,16,19H,14-15H2,1-2H3/b20-13-
InChIKeyHOCVQNGLFLAYDM-MOSHPQCFSA-N
MW297.40 g/mol
LogP3.86
Rot. Bonds7

About N-(3-methyl-1-phenylmethoxybutan-2-yl)-1-phenylmethanimine oxide

N-(3-methyl-1-phenylmethoxybutan-2-yl)-1-phenylmethanimine oxide (PubChem CID 134884538) has the molecular formula C19H23NO2 and a molecular weight of 297.40 g/mol. Its IUPAC name is N-(3-methyl-1-phenylmethoxybutan-2-yl)-1-phenylmethanimine oxide.

Molecular Properties

Compound NameN-(3-methyl-1-phenylmethoxybutan-2-yl)-1-phenylmethanimine oxide
PubChem CID134884538
Molecular FormulaC19H23NO2
Molecular Weight297.40 g/mol
Exact Mass297.17
IUPAC NameN-(3-methyl-1-phenylmethoxybutan-2-yl)-1-phenylmethanimine oxide
SMILESCC(C)C(COCc1ccccc1)/[N+]([O-])=C/c1ccccc1
InChIInChI=1S/C19H23NO2/c1-16(2)19(15-22-14-18-11-7-4-8-12-18)20(21)13-17-9-5-3-6-10-17/h3-13,16,19H,14-15H2,1-2H3/b20-13-
InChIKeyHOCVQNGLFLAYDM-MOSHPQCFSA-N
XLogP3.86
TPSA35.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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

(4S)-2-(3-methylphenyl)-4-(2-methylpropyl)-4,5-dihydro-1,3-oxazole
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1,3-Bis((r)-4-isopropyl-4,5-dihydrooxazol-2-yl)benzene
CID 24761720
(4R)-2-(2-(Diphenylphosphanyl)phenyl)-4-(propan-2-yl)-4,5-dihydro-1,3-oxazole
CID 2734144
(S)-t-BuPHOX
CID 9937955
(4S)-4-benzyl-2-(3-methylphenyl)-4,5-dihydro-1,3-oxazole
CID 17756895
Ethylamine, 2-(diphenylmethoxy)-N-(ethoxymethylene)-
CID 58344
(4S)-2-(2-(Diphenylphosphino)phenyl)-4-isopropyl-1,3-oxazoline
CID 9807779
Iqagkpdfdjlird-uhfffaoysa-
CID 3732905
diphenyl-[2-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]ethyl]phosphane
CID 9841764
(S)-4-isopropyl-2-phenyloxazoline
CID 10947327
(S)-2-[2-[Bis(2-tolyl)phosphino]phenyl]-4-tert-butyl-2-oxazoline
CID 10975373
1,3-Bis((S)-4-isopropyl-4,5-dihydrooxazol-2-yl)benzene
CID 11317842

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-1-phenylmethoxybutan-2-yl)-1-phenylmethanimine oxide?
The IUPAC name of N-(3-methyl-1-phenylmethoxybutan-2-yl)-1-phenylmethanimine oxide (CID 134884538) is N-(3-methyl-1-phenylmethoxybutan-2-yl)-1-phenylmethanimine oxide.
What is the SMILES notation for N-(3-methyl-1-phenylmethoxybutan-2-yl)-1-phenylmethanimine oxide?
The canonical SMILES for N-(3-methyl-1-phenylmethoxybutan-2-yl)-1-phenylmethanimine oxide is CC(C)C(COCc1ccccc1)/[N+]([O-])=C/c1ccccc1.
What is the InChIKey of N-(3-methyl-1-phenylmethoxybutan-2-yl)-1-phenylmethanimine oxide?
The InChIKey is HOCVQNGLFLAYDM-MOSHPQCFSA-N. The full InChI is InChI=1S/C19H23NO2/c1-16(2)19(15-22-14-18-11-7-4-8-12-18)20(21)13-17-9-5-3-6-10-17/h3-13,16,19H,14-15H2,1-2H3/b20-13-.
What are the key properties of N-(3-methyl-1-phenylmethoxybutan-2-yl)-1-phenylmethanimine oxide?
N-(3-methyl-1-phenylmethoxybutan-2-yl)-1-phenylmethanimine oxide has a molecular weight of 297.40 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-1-phenylmethoxybutan-2-yl)-1-phenylmethanimine oxide is sourced from PubChem (CID 134884538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).