(2S,3R)-2-(dibenzylamino)-3-phenylmethoxybutanal

C25H27NO2 — CID 101382719

IUPAC(2S,3R)-2-(dibenzylamino)-3-phenylmethoxybutanal
SMILESC[C@@H](OCc1ccccc1)[C@@H](C=O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H27NO2/c1-21(28-20-24-15-9-4-10-16-24)25(19-27)26(17-22-11-5-2-6-12-22)18-23-13-7-3-8-14-23/h2-16,19,21,25H,17-18,20H2,1H3/t21-,25-/m1/s1
InChIKeyFNRNIOXKQARQAP-PXDATVDWSA-N
MW373.50 g/mol
LogP4.86
Rot. Bonds10

About (2S,3R)-2-(dibenzylamino)-3-phenylmethoxybutanal

(2S,3R)-2-(dibenzylamino)-3-phenylmethoxybutanal (PubChem CID 101382719) has the molecular formula C25H27NO2 and a molecular weight of 373.50 g/mol. Its IUPAC name is (2S,3R)-2-(dibenzylamino)-3-phenylmethoxybutanal.

Molecular Properties

Compound Name(2S,3R)-2-(dibenzylamino)-3-phenylmethoxybutanal
PubChem CID101382719
Molecular FormulaC25H27NO2
Molecular Weight373.50 g/mol
Exact Mass373.20
IUPAC Name(2S,3R)-2-(dibenzylamino)-3-phenylmethoxybutanal
SMILESC[C@@H](OCc1ccccc1)[C@@H](C=O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H27NO2/c1-21(28-20-24-15-9-4-10-16-24)25(19-27)26(17-22-11-5-2-6-12-22)18-23-13-7-3-8-14-23/h2-16,19,21,25H,17-18,20H2,1H3/t21-,25-/m1/s1
InChIKeyFNRNIOXKQARQAP-PXDATVDWSA-N
XLogP4.86
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(dibenzylamino)-3-phenylmethoxybutanal
CID 131854366
(3S)-3-(dibenzylamino)-2-phenylmethoxybutanoic acid
CID 118525691
[(2R)-3-methylbutan-2-yl]oxymethylbenzene
CID 59976472
(2S)-2-(dibenzylamino)-3-phenylmethoxypropanal
CID 11783340
N,N-diethyl-1-phenylmethoxyethanamine
CID 22369442
methanol;3-phenylmethoxybutanal
CID 170758415
(2S,4S)-2-methyl-4-phenylmethoxypentanal
CID 10632107
(2S,3S)-3-methyl-2-phenylmethoxypentanal
CID 86607759
(4R)-3-hydroxy-2,2-dimethyl-4-phenylmethoxypentanal
CID 135040857
(2S)-2-phenylmethoxypropane-1,1-diol
CID 141364024
2-methoxy-2-phenylmethoxyacetaldehyde
CID 87601586
(2S)-2-(dibenzylamino)-5-methylhexanal
CID 11461035

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(dibenzylamino)-3-phenylmethoxybutanal?
The IUPAC name of (2S,3R)-2-(dibenzylamino)-3-phenylmethoxybutanal (CID 101382719) is (2S,3R)-2-(dibenzylamino)-3-phenylmethoxybutanal.
What is the SMILES notation for (2S,3R)-2-(dibenzylamino)-3-phenylmethoxybutanal?
The canonical SMILES for (2S,3R)-2-(dibenzylamino)-3-phenylmethoxybutanal is C[C@@H](OCc1ccccc1)[C@@H](C=O)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (2S,3R)-2-(dibenzylamino)-3-phenylmethoxybutanal?
The InChIKey is FNRNIOXKQARQAP-PXDATVDWSA-N. The full InChI is InChI=1S/C25H27NO2/c1-21(28-20-24-15-9-4-10-16-24)25(19-27)26(17-22-11-5-2-6-12-22)18-23-13-7-3-8-14-23/h2-16,19,21,25H,17-18,20H2,1H3/t21-,25-/m1/s1.
What are the key properties of (2S,3R)-2-(dibenzylamino)-3-phenylmethoxybutanal?
(2S,3R)-2-(dibenzylamino)-3-phenylmethoxybutanal has a molecular weight of 373.50 g/mol, XLogP of 4.86, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(dibenzylamino)-3-phenylmethoxybutanal is sourced from PubChem (CID 101382719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).