(2S)-1-[(4-tert-butylphenyl)methyl-methylamino]-3-[(4-methoxyphenyl)methoxy]propan-2-ol

C23H33NO3 — CID 40652164

IUPAC(2S)-1-[(4-tert-butylphenyl)methyl-methylamino]-3-[(4-methoxyphenyl)methoxy]propan-2-ol
SMILESCOc1ccc(COC[C@@H](O)CN(C)Cc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C23H33NO3/c1-23(2,3)20-10-6-18(7-11-20)14-24(4)15-21(25)17-27-16-19-8-12-22(26-5)13-9-19/h6-13,21,25H,14-17H2,1-5H3/t21-/m0/s1
InChIKeyVXELRUINNCYPHF-NRFANRHFSA-N
MW371.52 g/mol
LogP4.00
Rot. Bonds9

About (2S)-1-[(4-tert-butylphenyl)methyl-methylamino]-3-[(4-methoxyphenyl)methoxy]propan-2-ol

(2S)-1-[(4-tert-butylphenyl)methyl-methylamino]-3-[(4-methoxyphenyl)methoxy]propan-2-ol (PubChem CID 40652164) has the molecular formula C23H33NO3 and a molecular weight of 371.52 g/mol. Its IUPAC name is (2S)-1-[(4-tert-butylphenyl)methyl-methylamino]-3-[(4-methoxyphenyl)methoxy]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(4-tert-butylphenyl)methyl-methylamino]-3-[(4-methoxyphenyl)methoxy]propan-2-ol
PubChem CID40652164
Molecular FormulaC23H33NO3
Molecular Weight371.52 g/mol
Exact Mass371.25
IUPAC Name(2S)-1-[(4-tert-butylphenyl)methyl-methylamino]-3-[(4-methoxyphenyl)methoxy]propan-2-ol
SMILESCOc1ccc(COC[C@@H](O)CN(C)Cc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C23H33NO3/c1-23(2,3)20-10-6-18(7-11-20)14-24(4)15-21(25)17-27-16-19-8-12-22(26-5)13-9-19/h6-13,21,25H,14-17H2,1-5H3/t21-/m0/s1
InChIKeyVXELRUINNCYPHF-NRFANRHFSA-N
XLogP4.00
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.52
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[(4-tert-butylphenyl)methyl-methylamino]-3-[(4-methoxyphenyl)methoxy]propan-2-ol with MolForge

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Related Compounds

(2R)-1-(4-fluoro-N-methylanilino)-3-[(4-methoxyphenyl)methoxy]propan-2-ol
CID 52528617
1-[benzyl(methyl)amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 110877486
(2R)-1-[(4-methoxyphenyl)methyl-propylamino]-3-phenylmethoxypropan-2-ol
CID 93160595
(2R)-1-[[(2R)-butan-2-yl]-[(4-methoxyphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol
CID 99732497
1,4-bis[(4-methoxyphenyl)methoxy]butan-2-ol
CID 14814213
4-[(4-methoxyphenyl)methoxy]butane-1,3-diol
CID 44629983
(2S)-1-[2-hydroxyethyl(propyl)amino]-3-[(4-methoxyphenyl)methoxy]propan-2-ol
CID 95232031
1-(1,3-benzodioxol-5-ylmethoxy)-3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propan-2-ol
CID 78782701
1-[cyclopropylmethyl-[(4-methoxyphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol
CID 46007631
1-(cyclopropylamino)-3-[(4-methoxyphenyl)methyl-methylamino]propan-2-ol
CID 61420561
1-[(3-methoxyphenyl)methoxy]-3-[methyl-[(2-methylphenyl)methyl]amino]propan-2-ol
CID 78782772
1-[(3-methoxyphenyl)methyl-methylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 17471420

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(4-tert-butylphenyl)methyl-methylamino]-3-[(4-methoxyphenyl)methoxy]propan-2-ol?
The IUPAC name of (2S)-1-[(4-tert-butylphenyl)methyl-methylamino]-3-[(4-methoxyphenyl)methoxy]propan-2-ol (CID 40652164) is (2S)-1-[(4-tert-butylphenyl)methyl-methylamino]-3-[(4-methoxyphenyl)methoxy]propan-2-ol.
What is the SMILES notation for (2S)-1-[(4-tert-butylphenyl)methyl-methylamino]-3-[(4-methoxyphenyl)methoxy]propan-2-ol?
The canonical SMILES for (2S)-1-[(4-tert-butylphenyl)methyl-methylamino]-3-[(4-methoxyphenyl)methoxy]propan-2-ol is COc1ccc(COC[C@@H](O)CN(C)Cc2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of (2S)-1-[(4-tert-butylphenyl)methyl-methylamino]-3-[(4-methoxyphenyl)methoxy]propan-2-ol?
The InChIKey is VXELRUINNCYPHF-NRFANRHFSA-N. The full InChI is InChI=1S/C23H33NO3/c1-23(2,3)20-10-6-18(7-11-20)14-24(4)15-21(25)17-27-16-19-8-12-22(26-5)13-9-19/h6-13,21,25H,14-17H2,1-5H3/t21-/m0/s1.
What are the key properties of (2S)-1-[(4-tert-butylphenyl)methyl-methylamino]-3-[(4-methoxyphenyl)methoxy]propan-2-ol?
(2S)-1-[(4-tert-butylphenyl)methyl-methylamino]-3-[(4-methoxyphenyl)methoxy]propan-2-ol has a molecular weight of 371.52 g/mol, XLogP of 4.00, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(4-tert-butylphenyl)methyl-methylamino]-3-[(4-methoxyphenyl)methoxy]propan-2-ol is sourced from PubChem (CID 40652164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).