3-amino-1-(4,5-dibromothiophen-2-yl)-2-(4-methoxyphenyl)propan-1-ol

C14H15Br2NO2S — CID 80538027

IUPAC3-amino-1-(4,5-dibromothiophen-2-yl)-2-(4-methoxyphenyl)propan-1-ol
SMILESCOc1ccc(C(CN)C(O)c2cc(Br)c(Br)s2)cc1
InChIInChI=1S/C14H15Br2NO2S/c1-19-9-4-2-8(3-5-9)10(7-17)13(18)12-6-11(15)14(16)20-12/h2-6,10,13,18H,7,17H2,1H3
InChIKeyNQENGQGMGSCWJB-UHFFFAOYSA-N
MW421.15 g/mol
LogP4.06
Rot. Bonds5

About 3-amino-1-(4,5-dibromothiophen-2-yl)-2-(4-methoxyphenyl)propan-1-ol

3-amino-1-(4,5-dibromothiophen-2-yl)-2-(4-methoxyphenyl)propan-1-ol (PubChem CID 80538027) has the molecular formula C14H15Br2NO2S and a molecular weight of 421.15 g/mol. Its IUPAC name is 3-amino-1-(4,5-dibromothiophen-2-yl)-2-(4-methoxyphenyl)propan-1-ol.

Molecular Properties

Compound Name3-amino-1-(4,5-dibromothiophen-2-yl)-2-(4-methoxyphenyl)propan-1-ol
PubChem CID80538027
Molecular FormulaC14H15Br2NO2S
Molecular Weight421.15 g/mol
Exact Mass418.92
IUPAC Name3-amino-1-(4,5-dibromothiophen-2-yl)-2-(4-methoxyphenyl)propan-1-ol
SMILESCOc1ccc(C(CN)C(O)c2cc(Br)c(Br)s2)cc1
InChIInChI=1S/C14H15Br2NO2S/c1-19-9-4-2-8(3-5-9)10(7-17)13(18)12-6-11(15)14(16)20-12/h2-6,10,13,18H,7,17H2,1H3
InChIKeyNQENGQGMGSCWJB-UHFFFAOYSA-N
XLogP4.06
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.15
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-1-(2,4-dibromophenyl)-2-(4-methoxyphenyl)propan-1-ol
CID 107954980
3-amino-1-(2-bromophenyl)-2-(4-methoxyphenyl)propan-1-ol
CID 65185350
2,3-dibromo-5-[chloro-(4-methoxyphenyl)methyl]thiophene
CID 80534130
3-amino-1-(3,5-difluorophenyl)-2-(4-methoxyphenyl)propan-1-ol
CID 65185300
3-amino-1-(2-bromofuran-3-yl)-2-(4-methoxyphenyl)propan-1-ol
CID 106856327
2,3-dibromo-5-[1-bromo-3-(4-methoxyphenyl)propyl]thiophene
CID 80534563
3-amino-2-(4-methoxyphenyl)-1-(3-methylphenyl)propan-1-ol
CID 65185753
3-amino-2-(3,5-difluorophenyl)-1-(4-methoxyphenyl)propan-1-ol
CID 65189569
2,3-dibromo-5-[bromo-(2-bromo-4-methoxyphenyl)methyl]thiophene
CID 80538746
3-amino-2-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)propan-1-ol
CID 65190367
3-amino-1-(3-chloro-4-fluorophenyl)-2-(4-methoxyphenyl)propan-1-ol
CID 82876372
3-amino-1-(4-chloro-3-fluorophenyl)-2-(4-methoxyphenyl)propan-1-ol
CID 107994868

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(4,5-dibromothiophen-2-yl)-2-(4-methoxyphenyl)propan-1-ol?
The IUPAC name of 3-amino-1-(4,5-dibromothiophen-2-yl)-2-(4-methoxyphenyl)propan-1-ol (CID 80538027) is 3-amino-1-(4,5-dibromothiophen-2-yl)-2-(4-methoxyphenyl)propan-1-ol.
What is the SMILES notation for 3-amino-1-(4,5-dibromothiophen-2-yl)-2-(4-methoxyphenyl)propan-1-ol?
The canonical SMILES for 3-amino-1-(4,5-dibromothiophen-2-yl)-2-(4-methoxyphenyl)propan-1-ol is COc1ccc(C(CN)C(O)c2cc(Br)c(Br)s2)cc1.
What is the InChIKey of 3-amino-1-(4,5-dibromothiophen-2-yl)-2-(4-methoxyphenyl)propan-1-ol?
The InChIKey is NQENGQGMGSCWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Br2NO2S/c1-19-9-4-2-8(3-5-9)10(7-17)13(18)12-6-11(15)14(16)20-12/h2-6,10,13,18H,7,17H2,1H3.
What are the key properties of 3-amino-1-(4,5-dibromothiophen-2-yl)-2-(4-methoxyphenyl)propan-1-ol?
3-amino-1-(4,5-dibromothiophen-2-yl)-2-(4-methoxyphenyl)propan-1-ol has a molecular weight of 421.15 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(4,5-dibromothiophen-2-yl)-2-(4-methoxyphenyl)propan-1-ol is sourced from PubChem (CID 80538027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).