(2R)-2-[[(1R)-1-(3,5-ditert-butyl-2-phenylmethoxyphenyl)ethyl]amino]-2-phenylethanol

C31H41NO2 — CID 102157119

IUPAC(2R)-2-[[(1R)-1-(3,5-ditert-butyl-2-phenylmethoxyphenyl)ethyl]amino]-2-phenylethanol
SMILESC[C@@H](N[C@@H](CO)c1ccccc1)c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCc1ccccc1
InChIInChI=1S/C31H41NO2/c1-22(32-28(20-33)24-16-12-9-13-17-24)26-18-25(30(2,3)4)19-27(31(5,6)7)29(26)34-21-23-14-10-8-11-15-23/h8-19,22,28,32-33H,20-21H2,1-7H3/t22-,28+/m1/s1
InChIKeyGOLUPWPBLWKBTJ-DFHRPNOPSA-N
MW459.67 g/mol
LogP7.24
Rot. Bonds8

About (2R)-2-[[(1R)-1-(3,5-ditert-butyl-2-phenylmethoxyphenyl)ethyl]amino]-2-phenylethanol

(2R)-2-[[(1R)-1-(3,5-ditert-butyl-2-phenylmethoxyphenyl)ethyl]amino]-2-phenylethanol (PubChem CID 102157119) has the molecular formula C31H41NO2 and a molecular weight of 459.67 g/mol. Its IUPAC name is (2R)-2-[[(1R)-1-(3,5-ditert-butyl-2-phenylmethoxyphenyl)ethyl]amino]-2-phenylethanol.

Molecular Properties

Compound Name(2R)-2-[[(1R)-1-(3,5-ditert-butyl-2-phenylmethoxyphenyl)ethyl]amino]-2-phenylethanol
PubChem CID102157119
Molecular FormulaC31H41NO2
Molecular Weight459.67 g/mol
Exact Mass459.31
IUPAC Name(2R)-2-[[(1R)-1-(3,5-ditert-butyl-2-phenylmethoxyphenyl)ethyl]amino]-2-phenylethanol
SMILESC[C@@H](N[C@@H](CO)c1ccccc1)c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCc1ccccc1
InChIInChI=1S/C31H41NO2/c1-22(32-28(20-33)24-16-12-9-13-17-24)26-18-25(30(2,3)4)19-27(31(5,6)7)29(26)34-21-23-14-10-8-11-15-23/h8-19,22,28,32-33H,20-21H2,1-7H3/t22-,28+/m1/s1
InChIKeyGOLUPWPBLWKBTJ-DFHRPNOPSA-N
XLogP7.24
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.67
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 102210368
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5-[1-[(2-hydroxy-1-phenylethyl)amino]ethyl]benzene-1,3-diol
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(2R)-2-[1-(2,5-dimethylfuran-3-yl)ethylamino]-2-phenylethanol
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2-[1-[[(1S)-2-hydroxy-1-phenylethyl]amino]ethyl]-5-methylphenol
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(2S)-2-[1-(2-methoxy-5-methylphenyl)ethylamino]-2-phenylethanol
CID 103784044
5-tert-butyl-1-(4-fluorophenyl)-2-phenylmethoxy-3-propan-2-ylbenzene
CID 14515043
(2S)-2-phenyl-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]ethanol
CID 111521938
5-fluoro-2-[1-[(2-hydroxy-1-phenylethyl)amino]ethyl]phenol
CID 63182312
(2S)-2-phenyl-2-(1-phenylpropan-2-ylamino)ethanol
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2-[(3-methoxy-3-methylbutan-2-yl)amino]-2-phenylethanol
CID 114228231
2-(5-tert-butyl-2-phenylmethoxyphenyl)-2-methylpropan-1-ol
CID 59544164

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(1R)-1-(3,5-ditert-butyl-2-phenylmethoxyphenyl)ethyl]amino]-2-phenylethanol?
The IUPAC name of (2R)-2-[[(1R)-1-(3,5-ditert-butyl-2-phenylmethoxyphenyl)ethyl]amino]-2-phenylethanol (CID 102157119) is (2R)-2-[[(1R)-1-(3,5-ditert-butyl-2-phenylmethoxyphenyl)ethyl]amino]-2-phenylethanol.
What is the SMILES notation for (2R)-2-[[(1R)-1-(3,5-ditert-butyl-2-phenylmethoxyphenyl)ethyl]amino]-2-phenylethanol?
The canonical SMILES for (2R)-2-[[(1R)-1-(3,5-ditert-butyl-2-phenylmethoxyphenyl)ethyl]amino]-2-phenylethanol is C[C@@H](N[C@@H](CO)c1ccccc1)c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCc1ccccc1.
What is the InChIKey of (2R)-2-[[(1R)-1-(3,5-ditert-butyl-2-phenylmethoxyphenyl)ethyl]amino]-2-phenylethanol?
The InChIKey is GOLUPWPBLWKBTJ-DFHRPNOPSA-N. The full InChI is InChI=1S/C31H41NO2/c1-22(32-28(20-33)24-16-12-9-13-17-24)26-18-25(30(2,3)4)19-27(31(5,6)7)29(26)34-21-23-14-10-8-11-15-23/h8-19,22,28,32-33H,20-21H2,1-7H3/t22-,28+/m1/s1.
What are the key properties of (2R)-2-[[(1R)-1-(3,5-ditert-butyl-2-phenylmethoxyphenyl)ethyl]amino]-2-phenylethanol?
(2R)-2-[[(1R)-1-(3,5-ditert-butyl-2-phenylmethoxyphenyl)ethyl]amino]-2-phenylethanol has a molecular weight of 459.67 g/mol, XLogP of 7.24, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(1R)-1-(3,5-ditert-butyl-2-phenylmethoxyphenyl)ethyl]amino]-2-phenylethanol is sourced from PubChem (CID 102157119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).