(2S)-N-benzyl-2-(dibenzylamino)propan-1-imine oxide

C24H26N2O — CID 11142895

IUPAC(2S)-N-benzyl-2-(dibenzylamino)propan-1-imine oxide
SMILESC[C@@H](/C=[N+](\[O-])Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C24H26N2O/c1-21(17-26(27)20-24-15-9-4-10-16-24)25(18-22-11-5-2-6-12-22)19-23-13-7-3-8-14-23/h2-17,21H,18-20H2,1H3/b26-17-/t21-/m0/s1
InChIKeyXOXYPOTZBZDBIT-UGHLTKRUSA-N
MW358.49 g/mol
LogP4.86
Rot. Bonds8

About (2S)-N-benzyl-2-(dibenzylamino)propan-1-imine oxide

(2S)-N-benzyl-2-(dibenzylamino)propan-1-imine oxide (PubChem CID 11142895) has the molecular formula C24H26N2O and a molecular weight of 358.49 g/mol. Its IUPAC name is (2S)-N-benzyl-2-(dibenzylamino)propan-1-imine oxide.

Molecular Properties

Compound Name(2S)-N-benzyl-2-(dibenzylamino)propan-1-imine oxide
PubChem CID11142895
Molecular FormulaC24H26N2O
Molecular Weight358.49 g/mol
Exact Mass358.20
IUPAC Name(2S)-N-benzyl-2-(dibenzylamino)propan-1-imine oxide
SMILESC[C@@H](/C=[N+](\[O-])Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C24H26N2O/c1-21(17-26(27)20-24-15-9-4-10-16-24)25(18-22-11-5-2-6-12-22)19-23-13-7-3-8-14-23/h2-17,21H,18-20H2,1H3/b26-17-/t21-/m0/s1
InChIKeyXOXYPOTZBZDBIT-UGHLTKRUSA-N
XLogP4.86
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 54.86
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

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(E,7R)-N-benzyl-7-hydroxyoct-5-en-1-imine oxide
CID 11064738
[[(2S)-2-(dibenzylamino)propylidene]amino]-phenylmethanol
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(2R,3S)-3-(dibenzylamino)-1-nitrobutan-2-ol
CID 11964376
(2S)-N-benzyl-2,3-bis(phenylmethoxy)propan-1-imine oxide
CID 11394741
CID 21287715
CID 21287715
1,1-dinitroethane;nitromethylbenzene
CID 88650316
(2R)-2-(dibenzylamino)propanoic acid
CID 10754456
N,N-dibenzyl-1,1-bis(phosphanyl)methanamine
CID 123812611
1-N,1-N,1-N',1-N'-tetrabenzylprop-2-ene-1,1-diamine
CID 11144541

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-2-(dibenzylamino)propan-1-imine oxide?
The IUPAC name of (2S)-N-benzyl-2-(dibenzylamino)propan-1-imine oxide (CID 11142895) is (2S)-N-benzyl-2-(dibenzylamino)propan-1-imine oxide.
What is the SMILES notation for (2S)-N-benzyl-2-(dibenzylamino)propan-1-imine oxide?
The canonical SMILES for (2S)-N-benzyl-2-(dibenzylamino)propan-1-imine oxide is C[C@@H](/C=[N+](\[O-])Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (2S)-N-benzyl-2-(dibenzylamino)propan-1-imine oxide?
The InChIKey is XOXYPOTZBZDBIT-UGHLTKRUSA-N. The full InChI is InChI=1S/C24H26N2O/c1-21(17-26(27)20-24-15-9-4-10-16-24)25(18-22-11-5-2-6-12-22)19-23-13-7-3-8-14-23/h2-17,21H,18-20H2,1H3/b26-17-/t21-/m0/s1.
What are the key properties of (2S)-N-benzyl-2-(dibenzylamino)propan-1-imine oxide?
(2S)-N-benzyl-2-(dibenzylamino)propan-1-imine oxide has a molecular weight of 358.49 g/mol, XLogP of 4.86, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-2-(dibenzylamino)propan-1-imine oxide is sourced from PubChem (CID 11142895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).