N-benzyl-1-[(4R,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methanimine

C21H25NO3 — CID 14709900

IUPACN-benzyl-1-[(4R,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methanimine
SMILESCC1(C)O[C@@H](COCc2ccccc2)[C@@H](/C=N/Cc2ccccc2)O1
InChIInChI=1S/C21H25NO3/c1-21(2)24-19(14-22-13-17-9-5-3-6-10-17)20(25-21)16-23-15-18-11-7-4-8-12-18/h3-12,14,19-20H,13,15-16H2,1-2H3/b22-14+/t19-,20+/m1/s1
InChIKeyBGWLEFQBMFHXDO-GGNVCHBXSA-N
MW339.44 g/mol
LogP3.99
Rot. Bonds7

About N-benzyl-1-[(4R,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methanimine

N-benzyl-1-[(4R,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methanimine (PubChem CID 14709900) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is N-benzyl-1-[(4R,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methanimine.

Molecular Properties

Compound NameN-benzyl-1-[(4R,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methanimine
PubChem CID14709900
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC NameN-benzyl-1-[(4R,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methanimine
SMILESCC1(C)O[C@@H](COCc2ccccc2)[C@@H](/C=N/Cc2ccccc2)O1
InChIInChI=1S/C21H25NO3/c1-21(2)24-19(14-22-13-17-9-5-3-6-10-17)20(25-21)16-23-15-18-11-7-4-8-12-18/h3-12,14,19-20H,13,15-16H2,1-2H3/b22-14+/t19-,20+/m1/s1
InChIKeyBGWLEFQBMFHXDO-GGNVCHBXSA-N
XLogP3.99
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.99
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-benzyl-2-phenylmethoxyethanimine oxide
CID 11832006
(Z)-N-[[(3aR,5R,6S,6aR)-6-(Benzyloxy)-2,2-dimethyl-6-(trifluoromethyl)-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylene]-1-phenylmethanamine oxide
CID 145865614
(2S)-N-benzyl-2-phenylmethoxypropan-1-imine oxide
CID 2753974
Mveveebnmblbjg-pmacekpbsa-
CID 10860732
(2S)-N-(2,3-Dibenzyloxypropylidene)benzylamine
CID 10959323
N-benzyl-2-phenylmethoxypropan-1-imine oxide
CID 5889185
N-benzyl-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methanimine oxide
CID 9998318
(2S)-N-[(1S)-1-phenylethyl]-2,3-bis(phenylmethoxy)propan-1-imine
CID 10861667
(NE)-N-[[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methylidene]hydroxylamine
CID 10912415
(2R,3R,4R)-4-(methoxymethoxy)-1-oxido-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium
CID 11462881
(2S)-N-benzyl-2-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyethanimine
CID 11751016
N-[(1R)-2-methoxy-1-phenylethyl]-2-phenylmethoxyethanimine
CID 11822137

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[(4R,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methanimine?
The IUPAC name of N-benzyl-1-[(4R,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methanimine (CID 14709900) is N-benzyl-1-[(4R,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methanimine.
What is the SMILES notation for N-benzyl-1-[(4R,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methanimine?
The canonical SMILES for N-benzyl-1-[(4R,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methanimine is CC1(C)O[C@@H](COCc2ccccc2)[C@@H](/C=N/Cc2ccccc2)O1.
What is the InChIKey of N-benzyl-1-[(4R,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methanimine?
The InChIKey is BGWLEFQBMFHXDO-GGNVCHBXSA-N. The full InChI is InChI=1S/C21H25NO3/c1-21(2)24-19(14-22-13-17-9-5-3-6-10-17)20(25-21)16-23-15-18-11-7-4-8-12-18/h3-12,14,19-20H,13,15-16H2,1-2H3/b22-14+/t19-,20+/m1/s1.
What are the key properties of N-benzyl-1-[(4R,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methanimine?
N-benzyl-1-[(4R,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methanimine has a molecular weight of 339.44 g/mol, XLogP of 3.99, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[(4R,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methanimine is sourced from PubChem (CID 14709900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).