1-[[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl-methylamino]-3-(2,4,6-tribromophenoxy)propan-2-ol

C24H31Br3N2O4 — CID 167244426

IUPAC1-[[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl-methylamino]-3-(2,4,6-tribromophenoxy)propan-2-ol
SMILESCOc1cc(CN(C)CC(O)COc2c(Br)cc(Br)cc2Br)ccc1OCCN1CCCC1
InChIInChI=1S/C24H31Br3N2O4/c1-28(15-19(30)16-33-24-20(26)12-18(25)13-21(24)27)14-17-5-6-22(23(11-17)31-2)32-10-9-29-7-3-4-8-29/h5-6,11-13,19,30H,3-4,7-10,14-16H2,1-2H3
InChIKeyUKVOFFOBLLMNLQ-UHFFFAOYSA-N
MW651.23 g/mol
LogP5.33
Rot. Bonds12

About 1-[[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl-methylamino]-3-(2,4,6-tribromophenoxy)propan-2-ol

1-[[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl-methylamino]-3-(2,4,6-tribromophenoxy)propan-2-ol (PubChem CID 167244426) has the molecular formula C24H31Br3N2O4 and a molecular weight of 651.23 g/mol. Its IUPAC name is 1-[[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl-methylamino]-3-(2,4,6-tribromophenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl-methylamino]-3-(2,4,6-tribromophenoxy)propan-2-ol
PubChem CID167244426
Molecular FormulaC24H31Br3N2O4
Molecular Weight651.23 g/mol
Exact Mass647.98
IUPAC Name1-[[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl-methylamino]-3-(2,4,6-tribromophenoxy)propan-2-ol
SMILESCOc1cc(CN(C)CC(O)COc2c(Br)cc(Br)cc2Br)ccc1OCCN1CCCC1
InChIInChI=1S/C24H31Br3N2O4/c1-28(15-19(30)16-33-24-20(26)12-18(25)13-21(24)27)14-17-5-6-22(23(11-17)31-2)32-10-9-29-7-3-4-8-29/h5-6,11-13,19,30H,3-4,7-10,14-16H2,1-2H3
InChIKeyUKVOFFOBLLMNLQ-UHFFFAOYSA-N
XLogP5.33
TPSA54.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.23
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-bromophenoxy)-3-[[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl-methylamino]propan-2-ol
CID 156789933
1-(2,4-dimethylphenoxy)-3-[[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]methyl-methylamino]propan-2-ol
CID 155992119
1-[[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl-methylamino]-3-(2-propan-2-ylphenoxy)propan-2-ol
CID 167244236
1-[[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl-methylamino]-3-(2-methylphenoxy)propan-2-ol
CID 167244414
N-[2-hydroxy-3-[[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl-methylamino]propoxy]-2-phenylacetamide
CID 174234321
1-(4-methoxyphenoxy)-3-[methyl-[[3-(2-piperidin-1-ylethoxy)phenyl]methyl]amino]propan-2-ol
CID 132778876
(2R)-1-(azepan-1-yl)-3-[2-methoxy-4-[[methyl(prop-2-enyl)amino]methyl]phenoxy]propan-2-ol
CID 97273699
(2S)-1-(3-bromophenoxy)-3-[(3,4-dimethoxyphenyl)methyl-methylamino]propan-2-ol
CID 26009134
1-(3-bromophenoxy)-3-[(3,4-dimethoxyphenyl)methyl-methylamino]propan-2-ol
CID 17479987
1-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl-methylamino]-3-(4-methoxyphenoxy)propan-2-ol
CID 132778130
1-(azepan-1-yl)-3-[4-[[2-hydroxyethyl(methyl)amino]methyl]-2-methoxyphenoxy]propan-2-ol
CID 72915580
1-[[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]methyl-methylamino]-3-(4-methoxyphenoxy)propan-2-ol
CID 132778982

Frequently Asked Questions

What is the IUPAC name of 1-[[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl-methylamino]-3-(2,4,6-tribromophenoxy)propan-2-ol?
The IUPAC name of 1-[[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl-methylamino]-3-(2,4,6-tribromophenoxy)propan-2-ol (CID 167244426) is 1-[[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl-methylamino]-3-(2,4,6-tribromophenoxy)propan-2-ol.
What is the SMILES notation for 1-[[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl-methylamino]-3-(2,4,6-tribromophenoxy)propan-2-ol?
The canonical SMILES for 1-[[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl-methylamino]-3-(2,4,6-tribromophenoxy)propan-2-ol is COc1cc(CN(C)CC(O)COc2c(Br)cc(Br)cc2Br)ccc1OCCN1CCCC1.
What is the InChIKey of 1-[[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl-methylamino]-3-(2,4,6-tribromophenoxy)propan-2-ol?
The InChIKey is UKVOFFOBLLMNLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31Br3N2O4/c1-28(15-19(30)16-33-24-20(26)12-18(25)13-21(24)27)14-17-5-6-22(23(11-17)31-2)32-10-9-29-7-3-4-8-29/h5-6,11-13,19,30H,3-4,7-10,14-16H2,1-2H3.
What are the key properties of 1-[[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl-methylamino]-3-(2,4,6-tribromophenoxy)propan-2-ol?
1-[[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl-methylamino]-3-(2,4,6-tribromophenoxy)propan-2-ol has a molecular weight of 651.23 g/mol, XLogP of 5.33, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl-methylamino]-3-(2,4,6-tribromophenoxy)propan-2-ol is sourced from PubChem (CID 167244426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).