(2S)-1-[(4-methoxyphenyl)methyl-(2-methylpropyl)amino]-3-phenoxypropan-2-ol

C21H29NO3 — CID 93160526

IUPAC(2S)-1-[(4-methoxyphenyl)methyl-(2-methylpropyl)amino]-3-phenoxypropan-2-ol
SMILESCOc1ccc(CN(CC(C)C)C[C@H](O)COc2ccccc2)cc1
InChIInChI=1S/C21H29NO3/c1-17(2)13-22(14-18-9-11-20(24-3)12-10-18)15-19(23)16-25-21-7-5-4-6-8-21/h4-12,17,19,23H,13-16H2,1-3H3/t19-/m0/s1
InChIKeyLPYSIDKPIIRVCV-IBGZPJMESA-N
MW343.47 g/mol
LogP3.59
Rot. Bonds10

About (2S)-1-[(4-methoxyphenyl)methyl-(2-methylpropyl)amino]-3-phenoxypropan-2-ol

(2S)-1-[(4-methoxyphenyl)methyl-(2-methylpropyl)amino]-3-phenoxypropan-2-ol (PubChem CID 93160526) has the molecular formula C21H29NO3 and a molecular weight of 343.47 g/mol. Its IUPAC name is (2S)-1-[(4-methoxyphenyl)methyl-(2-methylpropyl)amino]-3-phenoxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(4-methoxyphenyl)methyl-(2-methylpropyl)amino]-3-phenoxypropan-2-ol
PubChem CID93160526
Molecular FormulaC21H29NO3
Molecular Weight343.47 g/mol
Exact Mass343.21
IUPAC Name(2S)-1-[(4-methoxyphenyl)methyl-(2-methylpropyl)amino]-3-phenoxypropan-2-ol
SMILESCOc1ccc(CN(CC(C)C)C[C@H](O)COc2ccccc2)cc1
InChIInChI=1S/C21H29NO3/c1-17(2)13-22(14-18-9-11-20(24-3)12-10-18)15-19(23)16-25-21-7-5-4-6-8-21/h4-12,17,19,23H,13-16H2,1-3H3/t19-/m0/s1
InChIKeyLPYSIDKPIIRVCV-IBGZPJMESA-N
XLogP3.59
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[(4-methoxyphenyl)methyl-(2-methylpropyl)amino]-3-phenoxypropan-2-ol with MolForge

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Related Compounds

1-[benzyl-[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 132585802
(2S)-1-[(4-methoxyphenyl)methyl-propylamino]-3-phenoxypropan-2-ol
CID 93160592
1-[(4-methoxyphenyl)methyl-propylamino]-3-phenoxypropan-2-ol
CID 24717288
(2S)-1-[benzyl(2-methylpropyl)amino]-3-(4-chlorophenoxy)propan-2-ol
CID 93161416
(2S)-1-[(3,4-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 93160834
(2R)-1-[(4-methoxyphenyl)methyl-(2-methylpropyl)amino]-3-propan-2-yloxypropan-2-ol
CID 93160531
1-[benzyl(2-hydroxyethyl)amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 21237741
1-[(4-methoxyphenyl)methyl-[(3-methylphenyl)methyl]amino]-3-phenoxypropan-2-ol
CID 24717291
1-[benzyl-[2-hydroxy-3-(3-methoxyphenoxy)propyl]amino]-3-(3-methoxyphenoxy)propan-2-ol
CID 132585804
1-(4-chlorophenoxy)-3-[(3-methoxyphenyl)methyl-(2-methylpropyl)amino]propan-2-ol
CID 42682308
(2R)-1-[2-methylpropyl(thiophen-3-ylmethyl)amino]-3-phenoxypropan-2-ol
CID 93162445
1-[benzyl(methyl)amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 110877486

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(4-methoxyphenyl)methyl-(2-methylpropyl)amino]-3-phenoxypropan-2-ol?
The IUPAC name of (2S)-1-[(4-methoxyphenyl)methyl-(2-methylpropyl)amino]-3-phenoxypropan-2-ol (CID 93160526) is (2S)-1-[(4-methoxyphenyl)methyl-(2-methylpropyl)amino]-3-phenoxypropan-2-ol.
What is the SMILES notation for (2S)-1-[(4-methoxyphenyl)methyl-(2-methylpropyl)amino]-3-phenoxypropan-2-ol?
The canonical SMILES for (2S)-1-[(4-methoxyphenyl)methyl-(2-methylpropyl)amino]-3-phenoxypropan-2-ol is COc1ccc(CN(CC(C)C)C[C@H](O)COc2ccccc2)cc1.
What is the InChIKey of (2S)-1-[(4-methoxyphenyl)methyl-(2-methylpropyl)amino]-3-phenoxypropan-2-ol?
The InChIKey is LPYSIDKPIIRVCV-IBGZPJMESA-N. The full InChI is InChI=1S/C21H29NO3/c1-17(2)13-22(14-18-9-11-20(24-3)12-10-18)15-19(23)16-25-21-7-5-4-6-8-21/h4-12,17,19,23H,13-16H2,1-3H3/t19-/m0/s1.
What are the key properties of (2S)-1-[(4-methoxyphenyl)methyl-(2-methylpropyl)amino]-3-phenoxypropan-2-ol?
(2S)-1-[(4-methoxyphenyl)methyl-(2-methylpropyl)amino]-3-phenoxypropan-2-ol has a molecular weight of 343.47 g/mol, XLogP of 3.59, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(4-methoxyphenyl)methyl-(2-methylpropyl)amino]-3-phenoxypropan-2-ol is sourced from PubChem (CID 93160526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).