3-[(4-bromo-5-methoxythiophen-2-yl)methylamino]-2,2-dimethylpropan-1-ol

C11H18BrNO2S — CID 115750489

IUPAC3-[(4-bromo-5-methoxythiophen-2-yl)methylamino]-2,2-dimethylpropan-1-ol
SMILESCOc1sc(CNCC(C)(C)CO)cc1Br
InChIInChI=1S/C11H18BrNO2S/c1-11(2,7-14)6-13-5-8-4-9(12)10(15-3)16-8/h4,13-14H,5-7H2,1-3H3
InChIKeyXIXGTWJPSSGVFZ-UHFFFAOYSA-N
MW308.24 g/mol
LogP2.63
Rot. Bonds6

About 3-[(4-bromo-5-methoxythiophen-2-yl)methylamino]-2,2-dimethylpropan-1-ol

3-[(4-bromo-5-methoxythiophen-2-yl)methylamino]-2,2-dimethylpropan-1-ol (PubChem CID 115750489) has the molecular formula C11H18BrNO2S and a molecular weight of 308.24 g/mol. Its IUPAC name is 3-[(4-bromo-5-methoxythiophen-2-yl)methylamino]-2,2-dimethylpropan-1-ol.

Molecular Properties

Compound Name3-[(4-bromo-5-methoxythiophen-2-yl)methylamino]-2,2-dimethylpropan-1-ol
PubChem CID115750489
Molecular FormulaC11H18BrNO2S
Molecular Weight308.24 g/mol
Exact Mass307.02
IUPAC Name3-[(4-bromo-5-methoxythiophen-2-yl)methylamino]-2,2-dimethylpropan-1-ol
SMILESCOc1sc(CNCC(C)(C)CO)cc1Br
InChIInChI=1S/C11H18BrNO2S/c1-11(2,7-14)6-13-5-8-4-9(12)10(15-3)16-8/h4,13-14H,5-7H2,1-3H3
InChIKeyXIXGTWJPSSGVFZ-UHFFFAOYSA-N
XLogP2.63
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.24
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-bromo-5-methoxythiophen-2-yl)methyl]-3,3,3-trifluoropropan-1-amine
CID 115750446
N-[(4-bromo-5-methoxythiophen-2-yl)methyl]-3-fluoropropan-1-amine
CID 115750486
N-[(4-bromo-5-methoxythiophen-2-yl)methyl]-N-methyl-1-(oxolan-3-yl)methanamine
CID 84593846
3-{[(4-Bromo-5-methoxythiophen-2-yl)methyl]amino}propane-1,2-diol
CID 91647794
N-[(4-bromo-5-methoxythiophen-2-yl)methyl]-N-methyl-1-[(3S)-oxolan-3-yl]methanamine
CID 97160395
N-[(4-bromo-5-methoxythiophen-2-yl)methyl]-N-methyl-1-[(3R)-oxolan-3-yl]methanamine
CID 97160396
(2R)-3-[(4-bromo-5-methoxythiophen-2-yl)methylamino]propane-1,2-diol
CID 99963474
(2S)-3-[(4-bromo-5-methoxythiophen-2-yl)methylamino]propane-1,2-diol
CID 99963476
(2R)-2-[(5-methoxythiophen-2-yl)methylamino]propan-1-ol
CID 103773591
(2S)-2-[(5-methoxythiophen-2-yl)methylamino]-3-methylbutan-1-ol
CID 103773749
(2S)-2-[(5-methoxythiophen-2-yl)methylamino]propan-1-ol
CID 103773795
[(1R,4S)-4-[(5-methoxythiophen-2-yl)methylamino]cyclopent-2-en-1-yl]methanol
CID 103778294

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-5-methoxythiophen-2-yl)methylamino]-2,2-dimethylpropan-1-ol?
The IUPAC name of 3-[(4-bromo-5-methoxythiophen-2-yl)methylamino]-2,2-dimethylpropan-1-ol (CID 115750489) is 3-[(4-bromo-5-methoxythiophen-2-yl)methylamino]-2,2-dimethylpropan-1-ol.
What is the SMILES notation for 3-[(4-bromo-5-methoxythiophen-2-yl)methylamino]-2,2-dimethylpropan-1-ol?
The canonical SMILES for 3-[(4-bromo-5-methoxythiophen-2-yl)methylamino]-2,2-dimethylpropan-1-ol is COc1sc(CNCC(C)(C)CO)cc1Br.
What is the InChIKey of 3-[(4-bromo-5-methoxythiophen-2-yl)methylamino]-2,2-dimethylpropan-1-ol?
The InChIKey is XIXGTWJPSSGVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrNO2S/c1-11(2,7-14)6-13-5-8-4-9(12)10(15-3)16-8/h4,13-14H,5-7H2,1-3H3.
What are the key properties of 3-[(4-bromo-5-methoxythiophen-2-yl)methylamino]-2,2-dimethylpropan-1-ol?
3-[(4-bromo-5-methoxythiophen-2-yl)methylamino]-2,2-dimethylpropan-1-ol has a molecular weight of 308.24 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-5-methoxythiophen-2-yl)methylamino]-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 115750489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).