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

C20H35NO3 — CID 93162946

IUPAC(2S)-1-[(3-methoxyphenyl)methyl-(3-methylbutyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
SMILESCOc1cccc(CN(CCC(C)C)C[C@H](O)COC(C)(C)C)c1
InChIInChI=1S/C20H35NO3/c1-16(2)10-11-21(14-18(22)15-24-20(3,4)5)13-17-8-7-9-19(12-17)23-6/h7-9,12,16,18,22H,10-11,13-15H2,1-6H3/t18-/m0/s1
InChIKeyNOURGNWOAVSIHO-SFHVURJKSA-N
MW337.50 g/mol
LogP3.72
Rot. Bonds10

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

(2S)-1-[(3-methoxyphenyl)methyl-(3-methylbutyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol (PubChem CID 93162946) has the molecular formula C20H35NO3 and a molecular weight of 337.50 g/mol. Its IUPAC name is (2S)-1-[(3-methoxyphenyl)methyl-(3-methylbutyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(3-methoxyphenyl)methyl-(3-methylbutyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
PubChem CID93162946
Molecular FormulaC20H35NO3
Molecular Weight337.50 g/mol
Exact Mass337.26
IUPAC Name(2S)-1-[(3-methoxyphenyl)methyl-(3-methylbutyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
SMILESCOc1cccc(CN(CCC(C)C)C[C@H](O)COC(C)(C)C)c1
InChIInChI=1S/C20H35NO3/c1-16(2)10-11-21(14-18(22)15-24-20(3,4)5)13-17-8-7-9-19(12-17)23-6/h7-9,12,16,18,22H,10-11,13-15H2,1-6H3/t18-/m0/s1
InChIKeyNOURGNWOAVSIHO-SFHVURJKSA-N
XLogP3.72
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.50
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

(2S)-1-[(3,5-dimethoxyphenyl)methyl-(3-methylbutyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 93160520
(2S)-1-(4-methoxyphenoxy)-3-[(3-methoxyphenyl)methyl-(3-methylbutyl)amino]propan-2-ol
CID 93162938
(2S)-1-[(3-methoxyphenyl)methyl-(3-methylbutyl)amino]hex-5-en-2-ol
CID 93162945
(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
(2R)-1-[3-methylbutyl-[(3-methylphenyl)methyl]amino]-3-phenoxypropan-2-ol
CID 93163124
(2S)-1-[benzyl-[(3-methoxyphenyl)methyl]amino]pentan-2-ol
CID 93162073
1-[(3,5-dimethoxyphenyl)methyl-(3-methylbutyl)amino]-3-(2-methylphenoxy)propan-2-ol
CID 46006745
(2R)-1-[(3-methoxyphenyl)methyl-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 93177678
(2S)-1-[benzyl-[(3-methoxyphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol
CID 93162067
1-(4-chlorophenoxy)-3-[(3-methoxyphenyl)methyl-(2-methylpropyl)amino]propan-2-ol
CID 42682308
(2S)-1-[(3-methoxyphenyl)methyl-(3-methoxypropyl)amino]butan-2-ol
CID 93162876

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3-methoxyphenyl)methyl-(3-methylbutyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol?
The IUPAC name of (2S)-1-[(3-methoxyphenyl)methyl-(3-methylbutyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol (CID 93162946) is (2S)-1-[(3-methoxyphenyl)methyl-(3-methylbutyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol.
What is the SMILES notation for (2S)-1-[(3-methoxyphenyl)methyl-(3-methylbutyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol?
The canonical SMILES for (2S)-1-[(3-methoxyphenyl)methyl-(3-methylbutyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol is COc1cccc(CN(CCC(C)C)C[C@H](O)COC(C)(C)C)c1.
What is the InChIKey of (2S)-1-[(3-methoxyphenyl)methyl-(3-methylbutyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol?
The InChIKey is NOURGNWOAVSIHO-SFHVURJKSA-N. The full InChI is InChI=1S/C20H35NO3/c1-16(2)10-11-21(14-18(22)15-24-20(3,4)5)13-17-8-7-9-19(12-17)23-6/h7-9,12,16,18,22H,10-11,13-15H2,1-6H3/t18-/m0/s1.
What are the key properties of (2S)-1-[(3-methoxyphenyl)methyl-(3-methylbutyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol?
(2S)-1-[(3-methoxyphenyl)methyl-(3-methylbutyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol has a molecular weight of 337.50 g/mol, XLogP of 3.72, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3-methoxyphenyl)methyl-(3-methylbutyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol is sourced from PubChem (CID 93162946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).