(2S)-1-[benzyl(2-phenylethyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol

C22H31NO2 — CID 8741544

IUPAC(2S)-1-[benzyl(2-phenylethyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
SMILESCC(C)(C)OC[C@@H](O)CN(CCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C22H31NO2/c1-22(2,3)25-18-21(24)17-23(16-20-12-8-5-9-13-20)15-14-19-10-6-4-7-11-19/h4-13,21,24H,14-18H2,1-3H3/t21-/m0/s1
InChIKeyXLTTYAARRSXXTO-NRFANRHFSA-N
MW341.50 g/mol
LogP3.91
Rot. Bonds9

About (2S)-1-[benzyl(2-phenylethyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol

(2S)-1-[benzyl(2-phenylethyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol (PubChem CID 8741544) has the molecular formula C22H31NO2 and a molecular weight of 341.50 g/mol. Its IUPAC name is (2S)-1-[benzyl(2-phenylethyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[benzyl(2-phenylethyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
PubChem CID8741544
Molecular FormulaC22H31NO2
Molecular Weight341.50 g/mol
Exact Mass341.24
IUPAC Name(2S)-1-[benzyl(2-phenylethyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
SMILESCC(C)(C)OC[C@@H](O)CN(CCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C22H31NO2/c1-22(2,3)25-18-21(24)17-23(16-20-12-8-5-9-13-20)15-14-19-10-6-4-7-11-19/h4-13,21,24H,14-18H2,1-3H3/t21-/m0/s1
InChIKeyXLTTYAARRSXXTO-NRFANRHFSA-N
XLogP3.91
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[benzyl(2-phenylethyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol?
The IUPAC name of (2S)-1-[benzyl(2-phenylethyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol (CID 8741544) is (2S)-1-[benzyl(2-phenylethyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol.
What is the SMILES notation for (2S)-1-[benzyl(2-phenylethyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol?
The canonical SMILES for (2S)-1-[benzyl(2-phenylethyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol is CC(C)(C)OC[C@@H](O)CN(CCc1ccccc1)Cc1ccccc1.
What is the InChIKey of (2S)-1-[benzyl(2-phenylethyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol?
The InChIKey is XLTTYAARRSXXTO-NRFANRHFSA-N. The full InChI is InChI=1S/C22H31NO2/c1-22(2,3)25-18-21(24)17-23(16-20-12-8-5-9-13-20)15-14-19-10-6-4-7-11-19/h4-13,21,24H,14-18H2,1-3H3/t21-/m0/s1.
What are the key properties of (2S)-1-[benzyl(2-phenylethyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol?
(2S)-1-[benzyl(2-phenylethyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol has a molecular weight of 341.50 g/mol, XLogP of 3.91, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[benzyl(2-phenylethyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol is sourced from PubChem (CID 8741544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).