(2S)-1-(2,4-dimethylphenoxy)-3-[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]methyl-methylamino]propan-2-ol

C23H33NO5 — CID 129457349

IUPAC(2S)-1-(2,4-dimethylphenoxy)-3-[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]methyl-methylamino]propan-2-ol
SMILESCc1ccc(OC[C@@H](O)CN(C)Cc2ccc(OCCOCCO)cc2)c(C)c1
InChIInChI=1S/C23H33NO5/c1-18-4-9-23(19(2)14-18)29-17-21(26)16-24(3)15-20-5-7-22(8-6-20)28-13-12-27-11-10-25/h4-9,14,21,25-26H,10-13,15-17H2,1-3H3/t21-/m0/s1
InChIKeyPCTPEIPDPAEVML-NRFANRHFSA-N
MW403.52 g/mol
LogP2.56
Rot. Bonds13

About (2S)-1-(2,4-dimethylphenoxy)-3-[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]methyl-methylamino]propan-2-ol

(2S)-1-(2,4-dimethylphenoxy)-3-[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]methyl-methylamino]propan-2-ol (PubChem CID 129457349) has the molecular formula C23H33NO5 and a molecular weight of 403.52 g/mol. Its IUPAC name is (2S)-1-(2,4-dimethylphenoxy)-3-[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]methyl-methylamino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(2,4-dimethylphenoxy)-3-[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]methyl-methylamino]propan-2-ol
PubChem CID129457349
Molecular FormulaC23H33NO5
Molecular Weight403.52 g/mol
Exact Mass403.24
IUPAC Name(2S)-1-(2,4-dimethylphenoxy)-3-[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]methyl-methylamino]propan-2-ol
SMILESCc1ccc(OC[C@@H](O)CN(C)Cc2ccc(OCCOCCO)cc2)c(C)c1
InChIInChI=1S/C23H33NO5/c1-18-4-9-23(19(2)14-18)29-17-21(26)16-24(3)15-20-5-7-22(8-6-20)28-13-12-27-11-10-25/h4-9,14,21,25-26H,10-13,15-17H2,1-3H3/t21-/m0/s1
InChIKeyPCTPEIPDPAEVML-NRFANRHFSA-N
XLogP2.56
TPSA71.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-[4-[[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one
CID 129454854
1-(2,4-dimethylphenoxy)-3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]propan-2-ol
CID 110882133
1-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl-methylamino]-3-(4-methoxyphenoxy)propan-2-ol
CID 132778130
1-[benzyl(2-hydroxyethyl)amino]-3-(2,4-dimethylphenoxy)propan-2-ol;hydrochloride
CID 2770333
4-[2-hydroxy-3-[methyl-[(4-methylphenyl)methyl]amino]propoxy]benzonitrile
CID 51160351
(2R)-1-[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]methyl-methylamino]-3-indol-1-ylpropan-2-ol
CID 129457750
1-[benzyl(methyl)amino]-3-(2-methylphenoxy)propan-2-ol
CID 117067141
1-(2,4-dimethylphenoxy)-3-[[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]methyl-methylamino]propan-2-ol
CID 155992119
1-(2,4-dimethylphenoxy)-3-[2-hydroxypropyl(propan-2-yl)amino]propan-2-ol
CID 111107864
1-(4-tert-butyl-2-methylphenoxy)-3-[2-hydroxyethyl(methyl)amino]propan-2-ol
CID 110877511
(2R)-1-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-3-(4-methylphenoxy)propan-2-ol
CID 41324163
1-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-3-(4-fluorophenoxy)propan-2-ol
CID 110878823

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2,4-dimethylphenoxy)-3-[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]methyl-methylamino]propan-2-ol?
The IUPAC name of (2S)-1-(2,4-dimethylphenoxy)-3-[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]methyl-methylamino]propan-2-ol (CID 129457349) is (2S)-1-(2,4-dimethylphenoxy)-3-[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]methyl-methylamino]propan-2-ol.
What is the SMILES notation for (2S)-1-(2,4-dimethylphenoxy)-3-[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]methyl-methylamino]propan-2-ol?
The canonical SMILES for (2S)-1-(2,4-dimethylphenoxy)-3-[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]methyl-methylamino]propan-2-ol is Cc1ccc(OC[C@@H](O)CN(C)Cc2ccc(OCCOCCO)cc2)c(C)c1.
What is the InChIKey of (2S)-1-(2,4-dimethylphenoxy)-3-[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]methyl-methylamino]propan-2-ol?
The InChIKey is PCTPEIPDPAEVML-NRFANRHFSA-N. The full InChI is InChI=1S/C23H33NO5/c1-18-4-9-23(19(2)14-18)29-17-21(26)16-24(3)15-20-5-7-22(8-6-20)28-13-12-27-11-10-25/h4-9,14,21,25-26H,10-13,15-17H2,1-3H3/t21-/m0/s1.
What are the key properties of (2S)-1-(2,4-dimethylphenoxy)-3-[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]methyl-methylamino]propan-2-ol?
(2S)-1-(2,4-dimethylphenoxy)-3-[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]methyl-methylamino]propan-2-ol has a molecular weight of 403.52 g/mol, XLogP of 2.56, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2,4-dimethylphenoxy)-3-[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]methyl-methylamino]propan-2-ol is sourced from PubChem (CID 129457349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).