(2S)-1-(3-bromophenoxy)-3-[(3,4-dimethoxyphenyl)methyl-methylamino]propan-2-ol

C19H24BrNO4 — CID 26009134

IUPAC(2S)-1-(3-bromophenoxy)-3-[(3,4-dimethoxyphenyl)methyl-methylamino]propan-2-ol
SMILESCOc1ccc(CN(C)C[C@H](O)COc2cccc(Br)c2)cc1OC
InChIInChI=1S/C19H24BrNO4/c1-21(11-14-7-8-18(23-2)19(9-14)24-3)12-16(22)13-25-17-6-4-5-15(20)10-17/h4-10,16,22H,11-13H2,1-3H3/t16-/m0/s1
InChIKeyMTBPKQILBWFYII-INIZCTEOSA-N
MW410.31 g/mol
LogP3.34
Rot. Bonds9

About (2S)-1-(3-bromophenoxy)-3-[(3,4-dimethoxyphenyl)methyl-methylamino]propan-2-ol

(2S)-1-(3-bromophenoxy)-3-[(3,4-dimethoxyphenyl)methyl-methylamino]propan-2-ol (PubChem CID 26009134) has the molecular formula C19H24BrNO4 and a molecular weight of 410.31 g/mol. Its IUPAC name is (2S)-1-(3-bromophenoxy)-3-[(3,4-dimethoxyphenyl)methyl-methylamino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(3-bromophenoxy)-3-[(3,4-dimethoxyphenyl)methyl-methylamino]propan-2-ol
PubChem CID26009134
Molecular FormulaC19H24BrNO4
Molecular Weight410.31 g/mol
Exact Mass409.09
IUPAC Name(2S)-1-(3-bromophenoxy)-3-[(3,4-dimethoxyphenyl)methyl-methylamino]propan-2-ol
SMILESCOc1ccc(CN(C)C[C@H](O)COc2cccc(Br)c2)cc1OC
InChIInChI=1S/C19H24BrNO4/c1-21(11-14-7-8-18(23-2)19(9-14)24-3)12-16(22)13-25-17-6-4-5-15(20)10-17/h4-10,16,22H,11-13H2,1-3H3/t16-/m0/s1
InChIKeyMTBPKQILBWFYII-INIZCTEOSA-N
XLogP3.34
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.31
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-1-(3-bromophenoxy)-3-[(3,4-dimethoxyphenyl)methyl-methylamino]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-bromophenoxy)-3-[(3,4-dimethoxyphenyl)methyl-methylamino]propan-2-ol
CID 17479987
1-[[4-methoxy-3-(2-methoxyethoxy)phenyl]methyl-methylamino]-3-phenoxypropan-2-ol
CID 132777879
methyl 4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-hydroxypropoxy]benzoate
CID 46664178
(2R)-1-[benzyl(methyl)amino]-3-[5-[(dimethylamino)methyl]-2-methoxyphenoxy]propan-2-ol
CID 42511734
1-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl-methylamino]-3-(4-methoxyphenoxy)propan-2-ol
CID 132778130
1-[[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]methyl-methylamino]-3-(4-methoxyphenoxy)propan-2-ol
CID 132778982
1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-3-(4-fluorophenoxy)propan-2-ol
CID 55346663
1-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-3-(4-fluorophenoxy)propan-2-ol
CID 110878823
1-[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-phenoxypropan-2-ol
CID 46006860
(2R)-1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-3-(4-phenylphenoxy)propan-2-ol
CID 2508986
1-(azepan-1-yl)-3-[3-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]phenoxy]propan-2-ol
CID 45204138
1-(3-bromo-4-fluorophenoxy)-3-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl-methylamino]propan-2-ol
CID 167244390

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-bromophenoxy)-3-[(3,4-dimethoxyphenyl)methyl-methylamino]propan-2-ol?
The IUPAC name of (2S)-1-(3-bromophenoxy)-3-[(3,4-dimethoxyphenyl)methyl-methylamino]propan-2-ol (CID 26009134) is (2S)-1-(3-bromophenoxy)-3-[(3,4-dimethoxyphenyl)methyl-methylamino]propan-2-ol.
What is the SMILES notation for (2S)-1-(3-bromophenoxy)-3-[(3,4-dimethoxyphenyl)methyl-methylamino]propan-2-ol?
The canonical SMILES for (2S)-1-(3-bromophenoxy)-3-[(3,4-dimethoxyphenyl)methyl-methylamino]propan-2-ol is COc1ccc(CN(C)C[C@H](O)COc2cccc(Br)c2)cc1OC.
What is the InChIKey of (2S)-1-(3-bromophenoxy)-3-[(3,4-dimethoxyphenyl)methyl-methylamino]propan-2-ol?
The InChIKey is MTBPKQILBWFYII-INIZCTEOSA-N. The full InChI is InChI=1S/C19H24BrNO4/c1-21(11-14-7-8-18(23-2)19(9-14)24-3)12-16(22)13-25-17-6-4-5-15(20)10-17/h4-10,16,22H,11-13H2,1-3H3/t16-/m0/s1.
What are the key properties of (2S)-1-(3-bromophenoxy)-3-[(3,4-dimethoxyphenyl)methyl-methylamino]propan-2-ol?
(2S)-1-(3-bromophenoxy)-3-[(3,4-dimethoxyphenyl)methyl-methylamino]propan-2-ol has a molecular weight of 410.31 g/mol, XLogP of 3.34, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3-bromophenoxy)-3-[(3,4-dimethoxyphenyl)methyl-methylamino]propan-2-ol is sourced from PubChem (CID 26009134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).