(2R,3S)-1-(benzylamino)-3-(2,2-diphenylethylamino)-4-phenylbutan-2-ol

C31H34N2O — CID 164617454

IUPAC(2R,3S)-1-(benzylamino)-3-(2,2-diphenylethylamino)-4-phenylbutan-2-ol
SMILESO[C@H](CNCc1ccccc1)[C@H](Cc1ccccc1)NCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H34N2O/c34-31(24-32-22-26-15-7-2-8-16-26)30(21-25-13-5-1-6-14-25)33-23-29(27-17-9-3-10-18-27)28-19-11-4-12-20-28/h1-20,29-34H,21-24H2/t30-,31+/m0/s1
InChIKeyZZHQZFYDXFWGDL-IOWSJCHKSA-N
MW450.63 g/mol
LogP5.17
Rot. Bonds12

About (2R,3S)-1-(benzylamino)-3-(2,2-diphenylethylamino)-4-phenylbutan-2-ol

(2R,3S)-1-(benzylamino)-3-(2,2-diphenylethylamino)-4-phenylbutan-2-ol (PubChem CID 164617454) has the molecular formula C31H34N2O and a molecular weight of 450.63 g/mol. Its IUPAC name is (2R,3S)-1-(benzylamino)-3-(2,2-diphenylethylamino)-4-phenylbutan-2-ol.

Molecular Properties

Compound Name(2R,3S)-1-(benzylamino)-3-(2,2-diphenylethylamino)-4-phenylbutan-2-ol
PubChem CID164617454
Molecular FormulaC31H34N2O
Molecular Weight450.63 g/mol
Exact Mass450.27
IUPAC Name(2R,3S)-1-(benzylamino)-3-(2,2-diphenylethylamino)-4-phenylbutan-2-ol
SMILESO[C@H](CNCc1ccccc1)[C@H](Cc1ccccc1)NCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H34N2O/c34-31(24-32-22-26-15-7-2-8-16-26)30(21-25-13-5-1-6-14-25)33-23-29(27-17-9-3-10-18-27)28-19-11-4-12-20-28/h1-20,29-34H,21-24H2/t30-,31+/m0/s1
InChIKeyZZHQZFYDXFWGDL-IOWSJCHKSA-N
XLogP5.17
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.63
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

D-153 (FDA NDC: 58264-0164)
CID 71452722
(2R)-1-[[(3S,6S)-6-benzhydrylpiperidin-3-yl]amino]-3-phenylpropan-2-ol
CID 16040321
(2R)-2-(benzylamino)-3-phenylpropan-1-ol
CID 10900780
(4R,5R,6R)-1,6-dibenzyl-5-hydroxy-4-(2-phenylethyl)-1,3-diazinan-2-one
CID 468423
(2S,4R,5R)-2-benzhydryl-5-(benzylamino)-tetrahydro-2H-pyran-4-ol
CID 11394704
(S)-1-[(3S,6S)-6-benzhydrylpiperidin-3-ylamino)-3-phenylpropan-2-ol
CID 44450675
2-(Benzylamino)-1,2-diphenylethanol
CID 222507
(3R,6R)-6-benzhydryl-4-(benzylamino)oxan-3-ol
CID 71449063
(2S,5R)-2-benzhydryl-5-(benzylamino)oxan-4-ol
CID 71449122
(3S,6S)-6-benzhydryl-4-(benzylamino)oxan-3-ol
CID 71454497
(2R,5S)-2-benzhydryl-5-(benzylamino)oxan-4-ol
CID 71461604
(2S,5R)-2-benzhydryl-5-[(4-fluorophenyl)methylamino]oxan-4-ol
CID 71461605

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-1-(benzylamino)-3-(2,2-diphenylethylamino)-4-phenylbutan-2-ol?
The IUPAC name of (2R,3S)-1-(benzylamino)-3-(2,2-diphenylethylamino)-4-phenylbutan-2-ol (CID 164617454) is (2R,3S)-1-(benzylamino)-3-(2,2-diphenylethylamino)-4-phenylbutan-2-ol.
What is the SMILES notation for (2R,3S)-1-(benzylamino)-3-(2,2-diphenylethylamino)-4-phenylbutan-2-ol?
The canonical SMILES for (2R,3S)-1-(benzylamino)-3-(2,2-diphenylethylamino)-4-phenylbutan-2-ol is O[C@H](CNCc1ccccc1)[C@H](Cc1ccccc1)NCC(c1ccccc1)c1ccccc1.
What is the InChIKey of (2R,3S)-1-(benzylamino)-3-(2,2-diphenylethylamino)-4-phenylbutan-2-ol?
The InChIKey is ZZHQZFYDXFWGDL-IOWSJCHKSA-N. The full InChI is InChI=1S/C31H34N2O/c34-31(24-32-22-26-15-7-2-8-16-26)30(21-25-13-5-1-6-14-25)33-23-29(27-17-9-3-10-18-27)28-19-11-4-12-20-28/h1-20,29-34H,21-24H2/t30-,31+/m0/s1.
What are the key properties of (2R,3S)-1-(benzylamino)-3-(2,2-diphenylethylamino)-4-phenylbutan-2-ol?
(2R,3S)-1-(benzylamino)-3-(2,2-diphenylethylamino)-4-phenylbutan-2-ol has a molecular weight of 450.63 g/mol, XLogP of 5.17, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-1-(benzylamino)-3-(2,2-diphenylethylamino)-4-phenylbutan-2-ol is sourced from PubChem (CID 164617454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).