(2S)-1-(4-tert-butyl-2-methylphenoxy)-3-[(3,4-dimethoxyphenyl)methylamino]propan-2-ol

C23H33NO4 — CID 2441770

IUPAC(2S)-1-(4-tert-butyl-2-methylphenoxy)-3-[(3,4-dimethoxyphenyl)methylamino]propan-2-ol
SMILESCOc1ccc(CNC[C@H](O)COc2ccc(C(C)(C)C)cc2C)cc1OC
InChIInChI=1S/C23H33NO4/c1-16-11-18(23(2,3)4)8-10-20(16)28-15-19(25)14-24-13-17-7-9-21(26-5)22(12-17)27-6/h7-12,19,24-25H,13-15H2,1-6H3/t19-/m0/s1
InChIKeyGIYRHIPJJCIVDJ-IBGZPJMESA-N
MW387.52 g/mol
LogP3.84
Rot. Bonds9

About (2S)-1-(4-tert-butyl-2-methylphenoxy)-3-[(3,4-dimethoxyphenyl)methylamino]propan-2-ol

(2S)-1-(4-tert-butyl-2-methylphenoxy)-3-[(3,4-dimethoxyphenyl)methylamino]propan-2-ol (PubChem CID 2441770) has the molecular formula C23H33NO4 and a molecular weight of 387.52 g/mol. Its IUPAC name is (2S)-1-(4-tert-butyl-2-methylphenoxy)-3-[(3,4-dimethoxyphenyl)methylamino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(4-tert-butyl-2-methylphenoxy)-3-[(3,4-dimethoxyphenyl)methylamino]propan-2-ol
PubChem CID2441770
Molecular FormulaC23H33NO4
Molecular Weight387.52 g/mol
Exact Mass387.24
IUPAC Name(2S)-1-(4-tert-butyl-2-methylphenoxy)-3-[(3,4-dimethoxyphenyl)methylamino]propan-2-ol
SMILESCOc1ccc(CNC[C@H](O)COc2ccc(C(C)(C)C)cc2C)cc1OC
InChIInChI=1S/C23H33NO4/c1-16-11-18(23(2,3)4)8-10-20(16)28-15-19(25)14-24-13-17-7-9-21(26-5)22(12-17)27-6/h7-12,19,24-25H,13-15H2,1-6H3/t19-/m0/s1
InChIKeyGIYRHIPJJCIVDJ-IBGZPJMESA-N
XLogP3.84
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-1-(4-tert-butyl-2-methylphenoxy)-3-[(3,4-dimethoxyphenyl)methylamino]propan-2-ol with MolForge

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Related Compounds

1-[(3,4-dimethoxyphenyl)methylamino]butan-2-ol
CID 60886428
1-(tert-butylamino)-3-[4-[(tert-butylamino)methyl]-2-methoxyphenoxy]propan-2-ol;oxalic acid
CID 24905848
3-[(3-tert-butyl-4-methoxyphenyl)methylamino]propane-1,2-diol
CID 115122088
(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(2,6-dimethylphenoxy)propan-2-ol
CID 8017015
1-(2,4-dimethylphenoxy)-3-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]propan-2-ol
CID 16637006
1-[(4-ethoxy-3-methoxyphenyl)methylamino]pentan-2-ol
CID 115623406
1-[(3,4-dimethoxyphenyl)methoxy]-3-[(4-fluorophenyl)methylamino]propan-2-ol
CID 4318167
1-(2-methylphenoxy)-3-[(4-methylphenyl)methylamino]propan-2-ol
CID 60632285
1-(4-tert-butyl-2-methylphenoxy)-3,3-dimethylbutan-2-ol
CID 63467018
1-amino-3-[(4-ethoxy-3-methylphenyl)methylamino]propan-2-ol
CID 115121371
1-[(4-fluorophenyl)methylamino]-3-(2-methylphenoxy)propan-2-ol
CID 60632137
1-[5-[(tert-butylamino)methyl]-2-methoxyphenoxy]propan-2-ol
CID 63055789

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-tert-butyl-2-methylphenoxy)-3-[(3,4-dimethoxyphenyl)methylamino]propan-2-ol?
The IUPAC name of (2S)-1-(4-tert-butyl-2-methylphenoxy)-3-[(3,4-dimethoxyphenyl)methylamino]propan-2-ol (CID 2441770) is (2S)-1-(4-tert-butyl-2-methylphenoxy)-3-[(3,4-dimethoxyphenyl)methylamino]propan-2-ol.
What is the SMILES notation for (2S)-1-(4-tert-butyl-2-methylphenoxy)-3-[(3,4-dimethoxyphenyl)methylamino]propan-2-ol?
The canonical SMILES for (2S)-1-(4-tert-butyl-2-methylphenoxy)-3-[(3,4-dimethoxyphenyl)methylamino]propan-2-ol is COc1ccc(CNC[C@H](O)COc2ccc(C(C)(C)C)cc2C)cc1OC.
What is the InChIKey of (2S)-1-(4-tert-butyl-2-methylphenoxy)-3-[(3,4-dimethoxyphenyl)methylamino]propan-2-ol?
The InChIKey is GIYRHIPJJCIVDJ-IBGZPJMESA-N. The full InChI is InChI=1S/C23H33NO4/c1-16-11-18(23(2,3)4)8-10-20(16)28-15-19(25)14-24-13-17-7-9-21(26-5)22(12-17)27-6/h7-12,19,24-25H,13-15H2,1-6H3/t19-/m0/s1.
What are the key properties of (2S)-1-(4-tert-butyl-2-methylphenoxy)-3-[(3,4-dimethoxyphenyl)methylamino]propan-2-ol?
(2S)-1-(4-tert-butyl-2-methylphenoxy)-3-[(3,4-dimethoxyphenyl)methylamino]propan-2-ol has a molecular weight of 387.52 g/mol, XLogP of 3.84, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-tert-butyl-2-methylphenoxy)-3-[(3,4-dimethoxyphenyl)methylamino]propan-2-ol is sourced from PubChem (CID 2441770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).