(2S)-1-[(3,5-dimethoxyphenyl)methyl-(3-methylbutyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol

C21H37NO4 — CID 93160520

IUPAC(2S)-1-[(3,5-dimethoxyphenyl)methyl-(3-methylbutyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
SMILESCOc1cc(CN(CCC(C)C)C[C@H](O)COC(C)(C)C)cc(OC)c1
InChIInChI=1S/C21H37NO4/c1-16(2)8-9-22(14-18(23)15-26-21(3,4)5)13-17-10-19(24-6)12-20(11-17)25-7/h10-12,16,18,23H,8-9,13-15H2,1-7H3/t18-/m0/s1
InChIKeyNAPLIUOWMBXBJJ-SFHVURJKSA-N
MW367.53 g/mol
LogP3.73
Rot. Bonds11

About (2S)-1-[(3,5-dimethoxyphenyl)methyl-(3-methylbutyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol

(2S)-1-[(3,5-dimethoxyphenyl)methyl-(3-methylbutyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol (PubChem CID 93160520) has the molecular formula C21H37NO4 and a molecular weight of 367.53 g/mol. Its IUPAC name is (2S)-1-[(3,5-dimethoxyphenyl)methyl-(3-methylbutyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(3,5-dimethoxyphenyl)methyl-(3-methylbutyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
PubChem CID93160520
Molecular FormulaC21H37NO4
Molecular Weight367.53 g/mol
Exact Mass367.27
IUPAC Name(2S)-1-[(3,5-dimethoxyphenyl)methyl-(3-methylbutyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
SMILESCOc1cc(CN(CCC(C)C)C[C@H](O)COC(C)(C)C)cc(OC)c1
InChIInChI=1S/C21H37NO4/c1-16(2)8-9-22(14-18(23)15-26-21(3,4)5)13-17-10-19(24-6)12-20(11-17)25-7/h10-12,16,18,23H,8-9,13-15H2,1-7H3/t18-/m0/s1
InChIKeyNAPLIUOWMBXBJJ-SFHVURJKSA-N
XLogP3.73
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.53
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-1-[(3,5-dimethoxyphenyl)methyl-(3-methylbutyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol with MolForge

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Related Compounds

(2S)-1-[(3-methoxyphenyl)methyl-(3-methylbutyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 93162946
1-[(3,5-dimethoxyphenyl)methyl-(3-methylbutyl)amino]-3-(2-methylphenoxy)propan-2-ol
CID 46006745
1-[(3,5-dimethoxyphenyl)methyl-(3-methylbutyl)amino]-2-methylbut-3-en-2-ol
CID 42837575
(2S)-1-(4-methoxyphenoxy)-3-[(3-methoxyphenyl)methyl-(3-methylbutyl)amino]propan-2-ol
CID 93162938
(2S)-1-[(4-methoxyphenyl)methyl-(3-methylbutyl)amino]-3-(2-methylpropoxy)propan-2-ol
CID 93160644
(2S)-1-(4-methoxyphenoxy)-3-[3-methylbutyl-[(3-methylphenyl)methyl]amino]propan-2-ol
CID 93163150
1-[3-methoxypropyl-[(3-methylphenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 24714136
(2S)-1-[(3,5-dimethoxyphenyl)methyl-(2-methoxyethyl)amino]-3-phenoxypropan-2-ol
CID 93160404
1-[(4-methoxyphenyl)methyl-(2-morpholin-4-ylethyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 46007586
(2S)-1-[(3-methoxyphenyl)methyl-(3-methylbutyl)amino]hex-5-en-2-ol
CID 93162945
(2S)-1-[benzyl-[(2-methoxyphenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 93164224
(2R)-1-[3-methylbutyl-[(3-methylphenyl)methyl]amino]-3-phenoxypropan-2-ol
CID 93163124

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3,5-dimethoxyphenyl)methyl-(3-methylbutyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol?
The IUPAC name of (2S)-1-[(3,5-dimethoxyphenyl)methyl-(3-methylbutyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol (CID 93160520) is (2S)-1-[(3,5-dimethoxyphenyl)methyl-(3-methylbutyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol.
What is the SMILES notation for (2S)-1-[(3,5-dimethoxyphenyl)methyl-(3-methylbutyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol?
The canonical SMILES for (2S)-1-[(3,5-dimethoxyphenyl)methyl-(3-methylbutyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol is COc1cc(CN(CCC(C)C)C[C@H](O)COC(C)(C)C)cc(OC)c1.
What is the InChIKey of (2S)-1-[(3,5-dimethoxyphenyl)methyl-(3-methylbutyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol?
The InChIKey is NAPLIUOWMBXBJJ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H37NO4/c1-16(2)8-9-22(14-18(23)15-26-21(3,4)5)13-17-10-19(24-6)12-20(11-17)25-7/h10-12,16,18,23H,8-9,13-15H2,1-7H3/t18-/m0/s1.
What are the key properties of (2S)-1-[(3,5-dimethoxyphenyl)methyl-(3-methylbutyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol?
(2S)-1-[(3,5-dimethoxyphenyl)methyl-(3-methylbutyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol has a molecular weight of 367.53 g/mol, XLogP of 3.73, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3,5-dimethoxyphenyl)methyl-(3-methylbutyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol is sourced from PubChem (CID 93160520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).