3-[(5-bromothiophen-3-yl)methyl-methylamino]-2-methyl-1-phenylpropan-1-ol

C16H20BrNOS — CID 62618148

IUPAC3-[(5-bromothiophen-3-yl)methyl-methylamino]-2-methyl-1-phenylpropan-1-ol
SMILESCC(CN(C)Cc1csc(Br)c1)C(O)c1ccccc1
InChIInChI=1S/C16H20BrNOS/c1-12(16(19)14-6-4-3-5-7-14)9-18(2)10-13-8-15(17)20-11-13/h3-8,11-12,16,19H,9-10H2,1-2H3
InChIKeyQWRPOAMWQRZNRA-UHFFFAOYSA-N
MW354.31 g/mol
LogP4.31
Rot. Bonds6

About 3-[(5-bromothiophen-3-yl)methyl-methylamino]-2-methyl-1-phenylpropan-1-ol

3-[(5-bromothiophen-3-yl)methyl-methylamino]-2-methyl-1-phenylpropan-1-ol (PubChem CID 62618148) has the molecular formula C16H20BrNOS and a molecular weight of 354.31 g/mol. Its IUPAC name is 3-[(5-bromothiophen-3-yl)methyl-methylamino]-2-methyl-1-phenylpropan-1-ol.

Molecular Properties

Compound Name3-[(5-bromothiophen-3-yl)methyl-methylamino]-2-methyl-1-phenylpropan-1-ol
PubChem CID62618148
Molecular FormulaC16H20BrNOS
Molecular Weight354.31 g/mol
Exact Mass353.04
IUPAC Name3-[(5-bromothiophen-3-yl)methyl-methylamino]-2-methyl-1-phenylpropan-1-ol
SMILESCC(CN(C)Cc1csc(Br)c1)C(O)c1ccccc1
InChIInChI=1S/C16H20BrNOS/c1-12(16(19)14-6-4-3-5-7-14)9-18(2)10-13-8-15(17)20-11-13/h3-8,11-12,16,19H,9-10H2,1-2H3
InChIKeyQWRPOAMWQRZNRA-UHFFFAOYSA-N
XLogP4.31
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.31
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-bromophenyl)methyl-methylamino]-2-methyl-1-phenylpropan-1-ol
CID 62617313
1-[(5-bromothiophen-3-yl)methyl-methylamino]-3-chloropropan-2-ol
CID 112561425
N-[(5-bromothiophen-3-yl)methyl]-N,2-dimethyl-N'-propan-2-ylpropane-1,3-diamine
CID 62461899
4-[(5-bromothiophen-3-yl)methyl-methylamino]-3,3-dimethylbutan-2-ol
CID 66452184
3-[(5-bromothiophen-3-yl)methyl-methylamino]-N'-hydroxy-2-methylpropanimidamide
CID 76910061
2-[4-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]phenyl]propanoic acid
CID 105345828
[2-chloro-4-[[[(2R,3R)-3-hydroxy-2-methyl-3-phenylpropyl]-methylamino]methyl]phenyl] hypoiodite
CID 142099027
N'-[(5-bromothiophen-3-yl)methyl]-N-ethyl-N'-methyl-1-phenylpropane-1,3-diamine
CID 62612461
3-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(2-fluorophenyl)-2-methylpropan-1-ol
CID 115997103
N-[(5-bromothiophen-3-yl)methyl]-N'-tert-butyl-N,2-dimethylpropane-1,3-diamine
CID 62462074
1-[(5-bromothiophen-3-yl)methyl-methylamino]-3-cyclopentylpropan-2-ol
CID 103159866
2-(azetidin-3-yl)-N-[(5-bromothiophen-3-yl)methyl]-N-methylpropan-1-amine
CID 116679722

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromothiophen-3-yl)methyl-methylamino]-2-methyl-1-phenylpropan-1-ol?
The IUPAC name of 3-[(5-bromothiophen-3-yl)methyl-methylamino]-2-methyl-1-phenylpropan-1-ol (CID 62618148) is 3-[(5-bromothiophen-3-yl)methyl-methylamino]-2-methyl-1-phenylpropan-1-ol.
What is the SMILES notation for 3-[(5-bromothiophen-3-yl)methyl-methylamino]-2-methyl-1-phenylpropan-1-ol?
The canonical SMILES for 3-[(5-bromothiophen-3-yl)methyl-methylamino]-2-methyl-1-phenylpropan-1-ol is CC(CN(C)Cc1csc(Br)c1)C(O)c1ccccc1.
What is the InChIKey of 3-[(5-bromothiophen-3-yl)methyl-methylamino]-2-methyl-1-phenylpropan-1-ol?
The InChIKey is QWRPOAMWQRZNRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNOS/c1-12(16(19)14-6-4-3-5-7-14)9-18(2)10-13-8-15(17)20-11-13/h3-8,11-12,16,19H,9-10H2,1-2H3.
What are the key properties of 3-[(5-bromothiophen-3-yl)methyl-methylamino]-2-methyl-1-phenylpropan-1-ol?
3-[(5-bromothiophen-3-yl)methyl-methylamino]-2-methyl-1-phenylpropan-1-ol has a molecular weight of 354.31 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromothiophen-3-yl)methyl-methylamino]-2-methyl-1-phenylpropan-1-ol is sourced from PubChem (CID 62618148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).