(2R,3S)-3-[methyl(2-methylpropyl)amino]-3-(4-methylphenyl)-2-phenylmethoxypropan-1-ol

C22H31NO2 — CID 44583552

IUPAC(2R,3S)-3-[methyl(2-methylpropyl)amino]-3-(4-methylphenyl)-2-phenylmethoxypropan-1-ol
SMILESCc1ccc([C@@H]([C@H](CO)OCc2ccccc2)N(C)CC(C)C)cc1
InChIInChI=1S/C22H31NO2/c1-17(2)14-23(4)22(20-12-10-18(3)11-13-20)21(15-24)25-16-19-8-6-5-7-9-19/h5-13,17,21-22,24H,14-16H2,1-4H3/t21-,22-/m0/s1
InChIKeyWEBIQWHYKUCUMF-VXKWHMMOSA-N
MW341.50 g/mol
LogP4.20
Rot. Bonds9

About (2R,3S)-3-[methyl(2-methylpropyl)amino]-3-(4-methylphenyl)-2-phenylmethoxypropan-1-ol

(2R,3S)-3-[methyl(2-methylpropyl)amino]-3-(4-methylphenyl)-2-phenylmethoxypropan-1-ol (PubChem CID 44583552) has the molecular formula C22H31NO2 and a molecular weight of 341.50 g/mol. Its IUPAC name is (2R,3S)-3-[methyl(2-methylpropyl)amino]-3-(4-methylphenyl)-2-phenylmethoxypropan-1-ol.

Molecular Properties

Compound Name(2R,3S)-3-[methyl(2-methylpropyl)amino]-3-(4-methylphenyl)-2-phenylmethoxypropan-1-ol
PubChem CID44583552
Molecular FormulaC22H31NO2
Molecular Weight341.50 g/mol
Exact Mass341.24
IUPAC Name(2R,3S)-3-[methyl(2-methylpropyl)amino]-3-(4-methylphenyl)-2-phenylmethoxypropan-1-ol
SMILESCc1ccc([C@@H]([C@H](CO)OCc2ccccc2)N(C)CC(C)C)cc1
InChIInChI=1S/C22H31NO2/c1-17(2)14-23(4)22(20-12-10-18(3)11-13-20)21(15-24)25-16-19-8-6-5-7-9-19/h5-13,17,21-22,24H,14-16H2,1-4H3/t21-,22-/m0/s1
InChIKeyWEBIQWHYKUCUMF-VXKWHMMOSA-N
XLogP4.20
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 ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[methyl(2-methylpropyl)amino]-3-(4-methylphenyl)-2-phenylmethoxypropan-1-ol?
The IUPAC name of (2R,3S)-3-[methyl(2-methylpropyl)amino]-3-(4-methylphenyl)-2-phenylmethoxypropan-1-ol (CID 44583552) is (2R,3S)-3-[methyl(2-methylpropyl)amino]-3-(4-methylphenyl)-2-phenylmethoxypropan-1-ol.
What is the SMILES notation for (2R,3S)-3-[methyl(2-methylpropyl)amino]-3-(4-methylphenyl)-2-phenylmethoxypropan-1-ol?
The canonical SMILES for (2R,3S)-3-[methyl(2-methylpropyl)amino]-3-(4-methylphenyl)-2-phenylmethoxypropan-1-ol is Cc1ccc([C@@H]([C@H](CO)OCc2ccccc2)N(C)CC(C)C)cc1.
What is the InChIKey of (2R,3S)-3-[methyl(2-methylpropyl)amino]-3-(4-methylphenyl)-2-phenylmethoxypropan-1-ol?
The InChIKey is WEBIQWHYKUCUMF-VXKWHMMOSA-N. The full InChI is InChI=1S/C22H31NO2/c1-17(2)14-23(4)22(20-12-10-18(3)11-13-20)21(15-24)25-16-19-8-6-5-7-9-19/h5-13,17,21-22,24H,14-16H2,1-4H3/t21-,22-/m0/s1.
What are the key properties of (2R,3S)-3-[methyl(2-methylpropyl)amino]-3-(4-methylphenyl)-2-phenylmethoxypropan-1-ol?
(2R,3S)-3-[methyl(2-methylpropyl)amino]-3-(4-methylphenyl)-2-phenylmethoxypropan-1-ol has a molecular weight of 341.50 g/mol, XLogP of 4.20, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-[methyl(2-methylpropyl)amino]-3-(4-methylphenyl)-2-phenylmethoxypropan-1-ol is sourced from PubChem (CID 44583552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).