1-[3-bromo-4-[(5-bromothiophen-3-yl)methyl-methylamino]phenyl]ethanol

C14H15Br2NOS — CID 55130341

IUPAC1-[3-bromo-4-[(5-bromothiophen-3-yl)methyl-methylamino]phenyl]ethanol
SMILESCC(O)c1ccc(N(C)Cc2csc(Br)c2)c(Br)c1
InChIInChI=1S/C14H15Br2NOS/c1-9(18)11-3-4-13(12(15)6-11)17(2)7-10-5-14(16)19-8-10/h3-6,8-9,18H,7H2,1-2H3
InChIKeyRGEAWVJOEFYJAH-UHFFFAOYSA-N
MW405.16 g/mol
LogP4.96
Rot. Bonds4

About 1-[3-bromo-4-[(5-bromothiophen-3-yl)methyl-methylamino]phenyl]ethanol

1-[3-bromo-4-[(5-bromothiophen-3-yl)methyl-methylamino]phenyl]ethanol (PubChem CID 55130341) has the molecular formula C14H15Br2NOS and a molecular weight of 405.16 g/mol. Its IUPAC name is 1-[3-bromo-4-[(5-bromothiophen-3-yl)methyl-methylamino]phenyl]ethanol.

Molecular Properties

Compound Name1-[3-bromo-4-[(5-bromothiophen-3-yl)methyl-methylamino]phenyl]ethanol
PubChem CID55130341
Molecular FormulaC14H15Br2NOS
Molecular Weight405.16 g/mol
Exact Mass402.92
IUPAC Name1-[3-bromo-4-[(5-bromothiophen-3-yl)methyl-methylamino]phenyl]ethanol
SMILESCC(O)c1ccc(N(C)Cc2csc(Br)c2)c(Br)c1
InChIInChI=1S/C14H15Br2NOS/c1-9(18)11-3-4-13(12(15)6-11)17(2)7-10-5-14(16)19-8-10/h3-6,8-9,18H,7H2,1-2H3
InChIKeyRGEAWVJOEFYJAH-UHFFFAOYSA-N
XLogP4.96
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.16
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-[4-[(5-bromothiophen-3-yl)methyl-methylamino]-3-chlorophenyl]ethanol
CID 63371224
(1R)-1-[4-[benzyl(methyl)amino]-3-bromophenyl]ethanol
CID 55183003
1-[3-bromo-4-[methyl(pyridin-4-ylmethyl)amino]phenyl]ethanol
CID 62908856
(1S)-1-[3-bromo-4-[(3-bromophenyl)methyl-methylamino]phenyl]ethanol
CID 78944655
(1S)-1-[3-bromo-4-[methyl(thiophen-2-ylmethyl)amino]phenyl]ethanol
CID 78939692
1-[3-bromo-4-[furan-3-ylmethyl(methyl)amino]phenyl]ethanol
CID 62909222
1-[2-bromo-4-[(1R)-1-hydroxyethyl]-N-methylanilino]propan-2-ol
CID 63371869
(1R)-1-[3-bromo-4-[2,2-dimethylpropyl(methyl)amino]phenyl]ethanol
CID 63372756
(1R)-1-[3-bromo-4-[methyl(2-phenylethyl)amino]phenyl]ethanol
CID 65485907
[2-[(5-bromothiophen-3-yl)methyl-methylamino]phenyl]methanol
CID 54982683
(1R)-1-[2-[(5-bromothiophen-3-yl)methyl-methylamino]phenyl]propan-1-ol
CID 103959914
(1S)-1-[3-bromo-4-[(2-chlorophenyl)methyl-methylamino]phenyl]ethanol
CID 78944634

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-[(5-bromothiophen-3-yl)methyl-methylamino]phenyl]ethanol?
The IUPAC name of 1-[3-bromo-4-[(5-bromothiophen-3-yl)methyl-methylamino]phenyl]ethanol (CID 55130341) is 1-[3-bromo-4-[(5-bromothiophen-3-yl)methyl-methylamino]phenyl]ethanol.
What is the SMILES notation for 1-[3-bromo-4-[(5-bromothiophen-3-yl)methyl-methylamino]phenyl]ethanol?
The canonical SMILES for 1-[3-bromo-4-[(5-bromothiophen-3-yl)methyl-methylamino]phenyl]ethanol is CC(O)c1ccc(N(C)Cc2csc(Br)c2)c(Br)c1.
What is the InChIKey of 1-[3-bromo-4-[(5-bromothiophen-3-yl)methyl-methylamino]phenyl]ethanol?
The InChIKey is RGEAWVJOEFYJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Br2NOS/c1-9(18)11-3-4-13(12(15)6-11)17(2)7-10-5-14(16)19-8-10/h3-6,8-9,18H,7H2,1-2H3.
What are the key properties of 1-[3-bromo-4-[(5-bromothiophen-3-yl)methyl-methylamino]phenyl]ethanol?
1-[3-bromo-4-[(5-bromothiophen-3-yl)methyl-methylamino]phenyl]ethanol has a molecular weight of 405.16 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-[(5-bromothiophen-3-yl)methyl-methylamino]phenyl]ethanol is sourced from PubChem (CID 55130341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).