(1R,2S)-2-(dibenzylamino)-1-diethoxyphosphoryl-3-phenylpropan-1-ol

C27H34NO4P — CID 11123489

IUPAC(1R,2S)-2-(dibenzylamino)-1-diethoxyphosphoryl-3-phenylpropan-1-ol
SMILESCCOP(=O)(OCC)[C@@H](O)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C27H34NO4P/c1-3-31-33(30,32-4-2)27(29)26(20-23-14-8-5-9-15-23)28(21-24-16-10-6-11-17-24)22-25-18-12-7-13-19-25/h5-19,26-27,29H,3-4,20-22H2,1-2H3/t26-,27+/m0/s1
InChIKeyITQKBZQCDFEVAS-RRPNLBNLSA-N
MW467.55 g/mol
LogP5.88
Rot. Bonds13

About (1R,2S)-2-(dibenzylamino)-1-diethoxyphosphoryl-3-phenylpropan-1-ol

(1R,2S)-2-(dibenzylamino)-1-diethoxyphosphoryl-3-phenylpropan-1-ol (PubChem CID 11123489) has the molecular formula C27H34NO4P and a molecular weight of 467.55 g/mol. Its IUPAC name is (1R,2S)-2-(dibenzylamino)-1-diethoxyphosphoryl-3-phenylpropan-1-ol.

Molecular Properties

Compound Name(1R,2S)-2-(dibenzylamino)-1-diethoxyphosphoryl-3-phenylpropan-1-ol
PubChem CID11123489
Molecular FormulaC27H34NO4P
Molecular Weight467.55 g/mol
Exact Mass467.22
IUPAC Name(1R,2S)-2-(dibenzylamino)-1-diethoxyphosphoryl-3-phenylpropan-1-ol
SMILESCCOP(=O)(OCC)[C@@H](O)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C27H34NO4P/c1-3-31-33(30,32-4-2)27(29)26(20-23-14-8-5-9-15-23)28(21-24-16-10-6-11-17-24)22-25-18-12-7-13-19-25/h5-19,26-27,29H,3-4,20-22H2,1-2H3/t26-,27+/m0/s1
InChIKeyITQKBZQCDFEVAS-RRPNLBNLSA-N
XLogP5.88
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.55
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(S)-(+)-2-(Dibenzylamino)-3-phenyl-1-propanol
CID 7019180
2-[Benzyl(dimethyl)ammonio]ethyl hexadecyl phosphate
CID 71817488
(betaR)-beta-[Bis(phenylmethyl)amino]benzenepropanol
CID 16217014
2-[Benzyl(dimethyl)ammonio]ethyl tetradecyl phosphate
CID 71817490
2-[Benzyl(dimethyl)ammonio]ethyl octadecyl phosphate
CID 71817492
(s)-N,N-dibenzylphenylglycinol
CID 10734282
(2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)propan-1-ol
CID 57881139
(R)-2-Dibenzylamino-3-(2,5-difluoro-phenyl)-propan-1-ol
CID 66639249
2-(Dibenzylamino)-3-(2,5-difluorophenyl)propan-1-ol
CID 66639250
(R)-2-Dibenzylamino-3-(2-fluoro-phenyl)-propan-1-ol
CID 66639453
2-(Dibenzylamino)-3-(2-fluorophenyl)propan-1-ol
CID 66639454
(S)-2-(dibenzylamino)-3-(3-fluorophenyl)propan-1-ol
CID 66697625

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-(dibenzylamino)-1-diethoxyphosphoryl-3-phenylpropan-1-ol?
The IUPAC name of (1R,2S)-2-(dibenzylamino)-1-diethoxyphosphoryl-3-phenylpropan-1-ol (CID 11123489) is (1R,2S)-2-(dibenzylamino)-1-diethoxyphosphoryl-3-phenylpropan-1-ol.
What is the SMILES notation for (1R,2S)-2-(dibenzylamino)-1-diethoxyphosphoryl-3-phenylpropan-1-ol?
The canonical SMILES for (1R,2S)-2-(dibenzylamino)-1-diethoxyphosphoryl-3-phenylpropan-1-ol is CCOP(=O)(OCC)[C@@H](O)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (1R,2S)-2-(dibenzylamino)-1-diethoxyphosphoryl-3-phenylpropan-1-ol?
The InChIKey is ITQKBZQCDFEVAS-RRPNLBNLSA-N. The full InChI is InChI=1S/C27H34NO4P/c1-3-31-33(30,32-4-2)27(29)26(20-23-14-8-5-9-15-23)28(21-24-16-10-6-11-17-24)22-25-18-12-7-13-19-25/h5-19,26-27,29H,3-4,20-22H2,1-2H3/t26-,27+/m0/s1.
What are the key properties of (1R,2S)-2-(dibenzylamino)-1-diethoxyphosphoryl-3-phenylpropan-1-ol?
(1R,2S)-2-(dibenzylamino)-1-diethoxyphosphoryl-3-phenylpropan-1-ol has a molecular weight of 467.55 g/mol, XLogP of 5.88, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-(dibenzylamino)-1-diethoxyphosphoryl-3-phenylpropan-1-ol is sourced from PubChem (CID 11123489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).