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

C23H32ClNO4 — CID 93161148

IUPAC(2S)-1-(4-chlorophenoxy)-3-[(3,4-dimethoxyphenyl)methyl-(3-methylbutyl)amino]propan-2-ol
SMILESCOc1ccc(CN(CCC(C)C)C[C@H](O)COc2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C23H32ClNO4/c1-17(2)11-12-25(14-18-5-10-22(27-3)23(13-18)28-4)15-20(26)16-29-21-8-6-19(24)7-9-21/h5-10,13,17,20,26H,11-12,14-16H2,1-4H3/t20-/m0/s1
InChIKeyQOLSOHYZQZUKFD-FQEVSTJZSA-N
MW421.97 g/mol
LogP4.65
Rot. Bonds12

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

(2S)-1-(4-chlorophenoxy)-3-[(3,4-dimethoxyphenyl)methyl-(3-methylbutyl)amino]propan-2-ol (PubChem CID 93161148) has the molecular formula C23H32ClNO4 and a molecular weight of 421.97 g/mol. Its IUPAC name is (2S)-1-(4-chlorophenoxy)-3-[(3,4-dimethoxyphenyl)methyl-(3-methylbutyl)amino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(4-chlorophenoxy)-3-[(3,4-dimethoxyphenyl)methyl-(3-methylbutyl)amino]propan-2-ol
PubChem CID93161148
Molecular FormulaC23H32ClNO4
Molecular Weight421.97 g/mol
Exact Mass421.20
IUPAC Name(2S)-1-(4-chlorophenoxy)-3-[(3,4-dimethoxyphenyl)methyl-(3-methylbutyl)amino]propan-2-ol
SMILESCOc1ccc(CN(CCC(C)C)C[C@H](O)COc2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C23H32ClNO4/c1-17(2)11-12-25(14-18-5-10-22(27-3)23(13-18)28-4)15-20(26)16-29-21-8-6-19(24)7-9-21/h5-10,13,17,20,26H,11-12,14-16H2,1-4H3/t20-/m0/s1
InChIKeyQOLSOHYZQZUKFD-FQEVSTJZSA-N
XLogP4.65
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.97
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

(2S)-1-(4-chlorophenoxy)-3-[(3,4-dimethoxyphenyl)methyl-(3-methoxypropyl)amino]propan-2-ol
CID 93161034
(2S)-1-[(3,4-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 93160834
(2R)-1-[[(2R)-butan-2-yl]-[(3,4-dimethoxyphenyl)methyl]amino]-3-(4-chlorophenoxy)propan-2-ol
CID 99732492
1-[(3,4-dimethoxyphenyl)methyl-(3-methylbutyl)amino]butan-2-ol
CID 46006960
(2S)-1-(4-methoxyphenoxy)-3-[(3-methoxyphenyl)methyl-(3-methylbutyl)amino]propan-2-ol
CID 93162938
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
(2S)-1-(4-methoxyphenoxy)-3-[3-methylbutyl-[(3-methylphenyl)methyl]amino]propan-2-ol
CID 93163150
1-(4-chlorophenoxy)-3-[(4-methoxyphenyl)methyl-(3-methoxypropyl)amino]propan-2-ol
CID 46006759
(2S)-1-(4-chlorophenoxy)-3-[(2-fluorophenyl)methyl-(3-methylbutyl)amino]propan-2-ol
CID 93147028
(2S)-1-(4-chlorophenoxy)-3-[2-methoxyethyl-[(3-methoxyphenyl)methyl]amino]propan-2-ol
CID 93162860
(2S)-1-[benzyl(2-methylpropyl)amino]-3-(4-chlorophenoxy)propan-2-ol
CID 93161416

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-chlorophenoxy)-3-[(3,4-dimethoxyphenyl)methyl-(3-methylbutyl)amino]propan-2-ol?
The IUPAC name of (2S)-1-(4-chlorophenoxy)-3-[(3,4-dimethoxyphenyl)methyl-(3-methylbutyl)amino]propan-2-ol (CID 93161148) is (2S)-1-(4-chlorophenoxy)-3-[(3,4-dimethoxyphenyl)methyl-(3-methylbutyl)amino]propan-2-ol.
What is the SMILES notation for (2S)-1-(4-chlorophenoxy)-3-[(3,4-dimethoxyphenyl)methyl-(3-methylbutyl)amino]propan-2-ol?
The canonical SMILES for (2S)-1-(4-chlorophenoxy)-3-[(3,4-dimethoxyphenyl)methyl-(3-methylbutyl)amino]propan-2-ol is COc1ccc(CN(CCC(C)C)C[C@H](O)COc2ccc(Cl)cc2)cc1OC.
What is the InChIKey of (2S)-1-(4-chlorophenoxy)-3-[(3,4-dimethoxyphenyl)methyl-(3-methylbutyl)amino]propan-2-ol?
The InChIKey is QOLSOHYZQZUKFD-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H32ClNO4/c1-17(2)11-12-25(14-18-5-10-22(27-3)23(13-18)28-4)15-20(26)16-29-21-8-6-19(24)7-9-21/h5-10,13,17,20,26H,11-12,14-16H2,1-4H3/t20-/m0/s1.
What are the key properties of (2S)-1-(4-chlorophenoxy)-3-[(3,4-dimethoxyphenyl)methyl-(3-methylbutyl)amino]propan-2-ol?
(2S)-1-(4-chlorophenoxy)-3-[(3,4-dimethoxyphenyl)methyl-(3-methylbutyl)amino]propan-2-ol has a molecular weight of 421.97 g/mol, XLogP of 4.65, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-chlorophenoxy)-3-[(3,4-dimethoxyphenyl)methyl-(3-methylbutyl)amino]propan-2-ol is sourced from PubChem (CID 93161148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).