(2S)-1-(4-methoxyphenoxy)-3-[(3-methoxyphenyl)methyl-(3-methylbutyl)amino]propan-2-ol

C23H33NO4 — CID 93162938

IUPAC(2S)-1-(4-methoxyphenoxy)-3-[(3-methoxyphenyl)methyl-(3-methylbutyl)amino]propan-2-ol
SMILESCOc1ccc(OC[C@@H](O)CN(CCC(C)C)Cc2cccc(OC)c2)cc1
InChIInChI=1S/C23H33NO4/c1-18(2)12-13-24(15-19-6-5-7-23(14-19)27-4)16-20(25)17-28-22-10-8-21(26-3)9-11-22/h5-11,14,18,20,25H,12-13,15-17H2,1-4H3/t20-/m0/s1
InChIKeyLGMMPCMRXAVVFG-FQEVSTJZSA-N
MW387.52 g/mol
LogP3.99
Rot. Bonds12

About (2S)-1-(4-methoxyphenoxy)-3-[(3-methoxyphenyl)methyl-(3-methylbutyl)amino]propan-2-ol

(2S)-1-(4-methoxyphenoxy)-3-[(3-methoxyphenyl)methyl-(3-methylbutyl)amino]propan-2-ol (PubChem CID 93162938) has the molecular formula C23H33NO4 and a molecular weight of 387.52 g/mol. Its IUPAC name is (2S)-1-(4-methoxyphenoxy)-3-[(3-methoxyphenyl)methyl-(3-methylbutyl)amino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(4-methoxyphenoxy)-3-[(3-methoxyphenyl)methyl-(3-methylbutyl)amino]propan-2-ol
PubChem CID93162938
Molecular FormulaC23H33NO4
Molecular Weight387.52 g/mol
Exact Mass387.24
IUPAC Name(2S)-1-(4-methoxyphenoxy)-3-[(3-methoxyphenyl)methyl-(3-methylbutyl)amino]propan-2-ol
SMILESCOc1ccc(OC[C@@H](O)CN(CCC(C)C)Cc2cccc(OC)c2)cc1
InChIInChI=1S/C23H33NO4/c1-18(2)12-13-24(15-19-6-5-7-23(14-19)27-4)16-20(25)17-28-22-10-8-21(26-3)9-11-22/h5-11,14,18,20,25H,12-13,15-17H2,1-4H3/t20-/m0/s1
InChIKeyLGMMPCMRXAVVFG-FQEVSTJZSA-N
XLogP3.99
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-1-(4-methoxyphenoxy)-3-[(3-methoxyphenyl)methyl-(3-methylbutyl)amino]propan-2-ol with MolForge

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Related Compounds

(2S)-1-(4-methoxyphenoxy)-3-[3-methylbutyl-[(3-methylphenyl)methyl]amino]propan-2-ol
CID 93163150
(2S)-1-[(3-methoxyphenyl)methyl-(3-methylbutyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 93162946
1-(4-chlorophenoxy)-3-[(3-methoxyphenyl)methyl-(2-methylpropyl)amino]propan-2-ol
CID 42682308
(2R)-1-[3-methylbutyl-[(3-methylphenyl)methyl]amino]-3-phenoxypropan-2-ol
CID 93163124
(2S)-1-(4-chlorophenoxy)-3-[2-methoxyethyl-[(3-methoxyphenyl)methyl]amino]propan-2-ol
CID 93162860
(2S)-1-[(3-methoxyphenyl)methyl-(3-methylbutyl)amino]hex-5-en-2-ol
CID 93162945
1-[(4-methoxyphenyl)methyl-[(3-methylphenyl)methyl]amino]-3-phenoxypropan-2-ol
CID 24717291
1-[(3,5-dimethoxyphenyl)methyl-(3-methylbutyl)amino]-3-(2-methylphenoxy)propan-2-ol
CID 46006745
1-[benzyl-[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 132585802
(2S)-1-[(4-methoxyphenyl)methyl-(2-methylpropyl)amino]-3-phenoxypropan-2-ol
CID 93160526
1-[benzyl(2-hydroxyethyl)amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 21237741
1-[(4-methoxyphenyl)methyl-propylamino]-3-phenoxypropan-2-ol
CID 24717288

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-methoxyphenoxy)-3-[(3-methoxyphenyl)methyl-(3-methylbutyl)amino]propan-2-ol?
The IUPAC name of (2S)-1-(4-methoxyphenoxy)-3-[(3-methoxyphenyl)methyl-(3-methylbutyl)amino]propan-2-ol (CID 93162938) is (2S)-1-(4-methoxyphenoxy)-3-[(3-methoxyphenyl)methyl-(3-methylbutyl)amino]propan-2-ol.
What is the SMILES notation for (2S)-1-(4-methoxyphenoxy)-3-[(3-methoxyphenyl)methyl-(3-methylbutyl)amino]propan-2-ol?
The canonical SMILES for (2S)-1-(4-methoxyphenoxy)-3-[(3-methoxyphenyl)methyl-(3-methylbutyl)amino]propan-2-ol is COc1ccc(OC[C@@H](O)CN(CCC(C)C)Cc2cccc(OC)c2)cc1.
What is the InChIKey of (2S)-1-(4-methoxyphenoxy)-3-[(3-methoxyphenyl)methyl-(3-methylbutyl)amino]propan-2-ol?
The InChIKey is LGMMPCMRXAVVFG-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H33NO4/c1-18(2)12-13-24(15-19-6-5-7-23(14-19)27-4)16-20(25)17-28-22-10-8-21(26-3)9-11-22/h5-11,14,18,20,25H,12-13,15-17H2,1-4H3/t20-/m0/s1.
What are the key properties of (2S)-1-(4-methoxyphenoxy)-3-[(3-methoxyphenyl)methyl-(3-methylbutyl)amino]propan-2-ol?
(2S)-1-(4-methoxyphenoxy)-3-[(3-methoxyphenyl)methyl-(3-methylbutyl)amino]propan-2-ol has a molecular weight of 387.52 g/mol, XLogP of 3.99, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-methoxyphenoxy)-3-[(3-methoxyphenyl)methyl-(3-methylbutyl)amino]propan-2-ol is sourced from PubChem (CID 93162938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).