(2S)-1-[(S)-(4-methylphenyl)-phenylmethoxy]-3-[[(1S)-1-phenylethyl]amino]propan-2-ol

C25H29NO2 — CID 7934702

IUPAC(2S)-1-[(S)-(4-methylphenyl)-phenylmethoxy]-3-[[(1S)-1-phenylethyl]amino]propan-2-ol
SMILESCc1ccc([C@@H](OC[C@@H](O)CN[C@@H](C)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H29NO2/c1-19-13-15-23(16-14-19)25(22-11-7-4-8-12-22)28-18-24(27)17-26-20(2)21-9-5-3-6-10-21/h3-16,20,24-27H,17-18H2,1-2H3/t20-,24-,25-/m0/s1
InChIKeyUTLMVRAUAPUKKC-OPXMRZJTSA-N
MW375.51 g/mol
LogP4.81
Rot. Bonds9

About (2S)-1-[(S)-(4-methylphenyl)-phenylmethoxy]-3-[[(1S)-1-phenylethyl]amino]propan-2-ol

(2S)-1-[(S)-(4-methylphenyl)-phenylmethoxy]-3-[[(1S)-1-phenylethyl]amino]propan-2-ol (PubChem CID 7934702) has the molecular formula C25H29NO2 and a molecular weight of 375.51 g/mol. Its IUPAC name is (2S)-1-[(S)-(4-methylphenyl)-phenylmethoxy]-3-[[(1S)-1-phenylethyl]amino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(S)-(4-methylphenyl)-phenylmethoxy]-3-[[(1S)-1-phenylethyl]amino]propan-2-ol
PubChem CID7934702
Molecular FormulaC25H29NO2
Molecular Weight375.51 g/mol
Exact Mass375.22
IUPAC Name(2S)-1-[(S)-(4-methylphenyl)-phenylmethoxy]-3-[[(1S)-1-phenylethyl]amino]propan-2-ol
SMILESCc1ccc([C@@H](OC[C@@H](O)CN[C@@H](C)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H29NO2/c1-19-13-15-23(16-14-19)25(22-11-7-4-8-12-22)28-18-24(27)17-26-20(2)21-9-5-3-6-10-21/h3-16,20,24-27H,17-18H2,1-2H3/t20-,24-,25-/m0/s1
InChIKeyUTLMVRAUAPUKKC-OPXMRZJTSA-N
XLogP4.81
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-1-[(S)-(4-methylphenyl)-phenylmethoxy]-3-[[(1S)-1-phenylethyl]amino]propan-2-ol with MolForge

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Related Compounds

1-[1-(4-methylphenyl)ethylamino]-3-phenylmethoxypropan-2-ol
CID 110904741
1-methoxy-3-[[(1R)-1-phenylethyl]amino]propan-2-ol
CID 78953875
1-[[(1S)-1-(4-methylphenyl)ethyl]amino]-3-(2-methylpropoxy)propan-2-ol
CID 81355468
(2R)-1-[(2-methylpropan-2-yl)oxy]-3-[[(1R)-1-phenylethyl]amino]propan-2-ol
CID 8741564
1,3-bis[[(1S)-1-phenylethyl]amino]propan-2-ol
CID 15470316
1-ethoxy-3-[[(1R)-1-phenylethyl]amino]propan-2-ol
CID 78954638
(2R)-1-(2,5-dimethylphenoxy)-3-[[(1R)-1-phenylethyl]amino]propan-2-ol
CID 7024944
N-[1-(4-methylphenyl)ethyl]-2-phenylpropan-1-amine
CID 43097751
3-hydroxy-4-[1-(4-methylphenyl)ethylamino]butanoic acid
CID 103246096
1-[1-(4-ethylphenyl)ethylamino]-3-(1-phenylpropoxy)propan-2-ol;hydrochloride
CID 138958903
(2R)-1-(2-tert-butyl-4-methylphenoxy)-3-[[(1R)-1-phenylethyl]amino]propan-2-ol
CID 34065364
1-(2-tert-butyl-4-methylphenoxy)-3-(1-phenylethylamino)propan-2-ol
CID 23804578

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(S)-(4-methylphenyl)-phenylmethoxy]-3-[[(1S)-1-phenylethyl]amino]propan-2-ol?
The IUPAC name of (2S)-1-[(S)-(4-methylphenyl)-phenylmethoxy]-3-[[(1S)-1-phenylethyl]amino]propan-2-ol (CID 7934702) is (2S)-1-[(S)-(4-methylphenyl)-phenylmethoxy]-3-[[(1S)-1-phenylethyl]amino]propan-2-ol.
What is the SMILES notation for (2S)-1-[(S)-(4-methylphenyl)-phenylmethoxy]-3-[[(1S)-1-phenylethyl]amino]propan-2-ol?
The canonical SMILES for (2S)-1-[(S)-(4-methylphenyl)-phenylmethoxy]-3-[[(1S)-1-phenylethyl]amino]propan-2-ol is Cc1ccc([C@@H](OC[C@@H](O)CN[C@@H](C)c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (2S)-1-[(S)-(4-methylphenyl)-phenylmethoxy]-3-[[(1S)-1-phenylethyl]amino]propan-2-ol?
The InChIKey is UTLMVRAUAPUKKC-OPXMRZJTSA-N. The full InChI is InChI=1S/C25H29NO2/c1-19-13-15-23(16-14-19)25(22-11-7-4-8-12-22)28-18-24(27)17-26-20(2)21-9-5-3-6-10-21/h3-16,20,24-27H,17-18H2,1-2H3/t20-,24-,25-/m0/s1.
What are the key properties of (2S)-1-[(S)-(4-methylphenyl)-phenylmethoxy]-3-[[(1S)-1-phenylethyl]amino]propan-2-ol?
(2S)-1-[(S)-(4-methylphenyl)-phenylmethoxy]-3-[[(1S)-1-phenylethyl]amino]propan-2-ol has a molecular weight of 375.51 g/mol, XLogP of 4.81, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(S)-(4-methylphenyl)-phenylmethoxy]-3-[[(1S)-1-phenylethyl]amino]propan-2-ol is sourced from PubChem (CID 7934702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).