(2R,3S)-3-(4-methylphenyl)-3-(2-methylpropylamino)-2-phenylmethoxypropan-1-ol

C21H29NO2 — CID 44583423

IUPAC(2R,3S)-3-(4-methylphenyl)-3-(2-methylpropylamino)-2-phenylmethoxypropan-1-ol
SMILESCc1ccc([C@H](NCC(C)C)[C@H](CO)OCc2ccccc2)cc1
InChIInChI=1S/C21H29NO2/c1-16(2)13-22-21(19-11-9-17(3)10-12-19)20(14-23)24-15-18-7-5-4-6-8-18/h4-12,16,20-23H,13-15H2,1-3H3/t20-,21-/m0/s1
InChIKeyXUAWUCNOQRRJPU-SFTDATJTSA-N
MW327.47 g/mol
LogP3.86
Rot. Bonds9

About (2R,3S)-3-(4-methylphenyl)-3-(2-methylpropylamino)-2-phenylmethoxypropan-1-ol

(2R,3S)-3-(4-methylphenyl)-3-(2-methylpropylamino)-2-phenylmethoxypropan-1-ol (PubChem CID 44583423) has the molecular formula C21H29NO2 and a molecular weight of 327.47 g/mol. Its IUPAC name is (2R,3S)-3-(4-methylphenyl)-3-(2-methylpropylamino)-2-phenylmethoxypropan-1-ol.

Molecular Properties

Compound Name(2R,3S)-3-(4-methylphenyl)-3-(2-methylpropylamino)-2-phenylmethoxypropan-1-ol
PubChem CID44583423
Molecular FormulaC21H29NO2
Molecular Weight327.47 g/mol
Exact Mass327.22
IUPAC Name(2R,3S)-3-(4-methylphenyl)-3-(2-methylpropylamino)-2-phenylmethoxypropan-1-ol
SMILESCc1ccc([C@H](NCC(C)C)[C@H](CO)OCc2ccccc2)cc1
InChIInChI=1S/C21H29NO2/c1-16(2)13-22-21(19-11-9-17(3)10-12-19)20(14-23)24-15-18-7-5-4-6-8-18/h4-12,16,20-23H,13-15H2,1-3H3/t20-,21-/m0/s1
InChIKeyXUAWUCNOQRRJPU-SFTDATJTSA-N
XLogP3.86
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-(4-methylphenyl)-3-(2-methylpropylamino)-2-phenylmethoxypropan-1-ol?
The IUPAC name of (2R,3S)-3-(4-methylphenyl)-3-(2-methylpropylamino)-2-phenylmethoxypropan-1-ol (CID 44583423) is (2R,3S)-3-(4-methylphenyl)-3-(2-methylpropylamino)-2-phenylmethoxypropan-1-ol.
What is the SMILES notation for (2R,3S)-3-(4-methylphenyl)-3-(2-methylpropylamino)-2-phenylmethoxypropan-1-ol?
The canonical SMILES for (2R,3S)-3-(4-methylphenyl)-3-(2-methylpropylamino)-2-phenylmethoxypropan-1-ol is Cc1ccc([C@H](NCC(C)C)[C@H](CO)OCc2ccccc2)cc1.
What is the InChIKey of (2R,3S)-3-(4-methylphenyl)-3-(2-methylpropylamino)-2-phenylmethoxypropan-1-ol?
The InChIKey is XUAWUCNOQRRJPU-SFTDATJTSA-N. The full InChI is InChI=1S/C21H29NO2/c1-16(2)13-22-21(19-11-9-17(3)10-12-19)20(14-23)24-15-18-7-5-4-6-8-18/h4-12,16,20-23H,13-15H2,1-3H3/t20-,21-/m0/s1.
What are the key properties of (2R,3S)-3-(4-methylphenyl)-3-(2-methylpropylamino)-2-phenylmethoxypropan-1-ol?
(2R,3S)-3-(4-methylphenyl)-3-(2-methylpropylamino)-2-phenylmethoxypropan-1-ol has a molecular weight of 327.47 g/mol, XLogP of 3.86, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-(4-methylphenyl)-3-(2-methylpropylamino)-2-phenylmethoxypropan-1-ol is sourced from PubChem (CID 44583423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).