(2S)-1-[(3,4-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-(4-methoxyphenoxy)propan-2-ol

C23H33NO5 — CID 93160834

IUPAC(2S)-1-[(3,4-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-(4-methoxyphenoxy)propan-2-ol
SMILESCOc1ccc(OC[C@@H](O)CN(Cc2ccc(OC)c(OC)c2)CC(C)C)cc1
InChIInChI=1S/C23H33NO5/c1-17(2)13-24(14-18-6-11-22(27-4)23(12-18)28-5)15-19(25)16-29-21-9-7-20(26-3)8-10-21/h6-12,17,19,25H,13-16H2,1-5H3/t19-/m0/s1
InChIKeyQNXCNRZKUBRCDJ-IBGZPJMESA-N
MW403.52 g/mol
LogP3.61
Rot. Bonds12

About (2S)-1-[(3,4-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-(4-methoxyphenoxy)propan-2-ol

(2S)-1-[(3,4-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-(4-methoxyphenoxy)propan-2-ol (PubChem CID 93160834) has the molecular formula C23H33NO5 and a molecular weight of 403.52 g/mol. Its IUPAC name is (2S)-1-[(3,4-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-(4-methoxyphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(3,4-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-(4-methoxyphenoxy)propan-2-ol
PubChem CID93160834
Molecular FormulaC23H33NO5
Molecular Weight403.52 g/mol
Exact Mass403.24
IUPAC Name(2S)-1-[(3,4-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-(4-methoxyphenoxy)propan-2-ol
SMILESCOc1ccc(OC[C@@H](O)CN(Cc2ccc(OC)c(OC)c2)CC(C)C)cc1
InChIInChI=1S/C23H33NO5/c1-17(2)13-24(14-18-6-11-22(27-4)23(12-18)28-5)15-19(25)16-29-21-9-7-20(26-3)8-10-21/h6-12,17,19,25H,13-16H2,1-5H3/t19-/m0/s1
InChIKeyQNXCNRZKUBRCDJ-IBGZPJMESA-N
XLogP3.61
TPSA60.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[(3,4-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-(4-methoxyphenoxy)propan-2-ol with MolForge

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Related Compounds

(2S)-1-[(4-methoxyphenyl)methyl-(2-methylpropyl)amino]-3-phenoxypropan-2-ol
CID 93160526
(2S)-1-(4-chlorophenoxy)-3-[(3,4-dimethoxyphenyl)methyl-(3-methylbutyl)amino]propan-2-ol
CID 93161148
1-[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-phenoxypropan-2-ol
CID 46006860
1-(4-chlorophenoxy)-3-[(3-methoxyphenyl)methyl-(2-methylpropyl)amino]propan-2-ol
CID 42682308
(2R)-1-[(3,4-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-phenylpropan-2-ol
CID 93160830
1-[[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]methyl-methylamino]-3-(4-methoxyphenoxy)propan-2-ol
CID 132778982
(2R)-1-[(4-methoxyphenyl)methyl-(2-methylpropyl)amino]-3-propan-2-yloxypropan-2-ol
CID 93160531
(2S)-1-(4-chlorophenoxy)-3-[(3,4-dimethoxyphenyl)methyl-(3-methoxypropyl)amino]propan-2-ol
CID 93161034
1-[benzyl-[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 132585802
1-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl-methylamino]-3-(4-methoxyphenoxy)propan-2-ol
CID 132778130
(2S)-1-(4-methoxyphenoxy)-3-[(3-methoxyphenyl)methyl-(3-methylbutyl)amino]propan-2-ol
CID 93162938
(2R)-1-[[(2R)-butan-2-yl]-[(3,4-dimethoxyphenyl)methyl]amino]-3-(4-chlorophenoxy)propan-2-ol
CID 99732492

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3,4-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-(4-methoxyphenoxy)propan-2-ol?
The IUPAC name of (2S)-1-[(3,4-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-(4-methoxyphenoxy)propan-2-ol (CID 93160834) is (2S)-1-[(3,4-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-(4-methoxyphenoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-[(3,4-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-(4-methoxyphenoxy)propan-2-ol?
The canonical SMILES for (2S)-1-[(3,4-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-(4-methoxyphenoxy)propan-2-ol is COc1ccc(OC[C@@H](O)CN(Cc2ccc(OC)c(OC)c2)CC(C)C)cc1.
What is the InChIKey of (2S)-1-[(3,4-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-(4-methoxyphenoxy)propan-2-ol?
The InChIKey is QNXCNRZKUBRCDJ-IBGZPJMESA-N. The full InChI is InChI=1S/C23H33NO5/c1-17(2)13-24(14-18-6-11-22(27-4)23(12-18)28-5)15-19(25)16-29-21-9-7-20(26-3)8-10-21/h6-12,17,19,25H,13-16H2,1-5H3/t19-/m0/s1.
What are the key properties of (2S)-1-[(3,4-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-(4-methoxyphenoxy)propan-2-ol?
(2S)-1-[(3,4-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-(4-methoxyphenoxy)propan-2-ol has a molecular weight of 403.52 g/mol, XLogP of 3.61, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3,4-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-(4-methoxyphenoxy)propan-2-ol is sourced from PubChem (CID 93160834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).