N-[(4-bromo-5-methoxythiophen-2-yl)methyl]-N-methyl-1-[(3R)-oxolan-3-yl]methanamine

C12H18BrNO2S — CID 97160396

IUPACN-[(4-bromo-5-methoxythiophen-2-yl)methyl]-N-methyl-1-[(3R)-oxolan-3-yl]methanamine
SMILESCOc1sc(CN(C)C[C@H]2CCOC2)cc1Br
InChIInChI=1S/C12H18BrNO2S/c1-14(6-9-3-4-16-8-9)7-10-5-11(13)12(15-2)17-10/h5,9H,3-4,6-8H2,1-2H3/t9-/m1/s1
InChIKeyVLVGYVQJXVQIBQ-SECBINFHSA-N
MW320.25 g/mol
LogP2.99
Rot. Bonds5

About N-[(4-bromo-5-methoxythiophen-2-yl)methyl]-N-methyl-1-[(3R)-oxolan-3-yl]methanamine

N-[(4-bromo-5-methoxythiophen-2-yl)methyl]-N-methyl-1-[(3R)-oxolan-3-yl]methanamine (PubChem CID 97160396) has the molecular formula C12H18BrNO2S and a molecular weight of 320.25 g/mol. Its IUPAC name is N-[(4-bromo-5-methoxythiophen-2-yl)methyl]-N-methyl-1-[(3R)-oxolan-3-yl]methanamine.

Molecular Properties

Compound NameN-[(4-bromo-5-methoxythiophen-2-yl)methyl]-N-methyl-1-[(3R)-oxolan-3-yl]methanamine
PubChem CID97160396
Molecular FormulaC12H18BrNO2S
Molecular Weight320.25 g/mol
Exact Mass319.02
IUPAC NameN-[(4-bromo-5-methoxythiophen-2-yl)methyl]-N-methyl-1-[(3R)-oxolan-3-yl]methanamine
SMILESCOc1sc(CN(C)C[C@H]2CCOC2)cc1Br
InChIInChI=1S/C12H18BrNO2S/c1-14(6-9-3-4-16-8-9)7-10-5-11(13)12(15-2)17-10/h5,9H,3-4,6-8H2,1-2H3/t9-/m1/s1
InChIKeyVLVGYVQJXVQIBQ-SECBINFHSA-N
XLogP2.99
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.25
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-5-methoxythiophen-2-yl)methyl]-N-methyl-1-[(3R)-oxolan-3-yl]methanamine?
The IUPAC name of N-[(4-bromo-5-methoxythiophen-2-yl)methyl]-N-methyl-1-[(3R)-oxolan-3-yl]methanamine (CID 97160396) is N-[(4-bromo-5-methoxythiophen-2-yl)methyl]-N-methyl-1-[(3R)-oxolan-3-yl]methanamine.
What is the SMILES notation for N-[(4-bromo-5-methoxythiophen-2-yl)methyl]-N-methyl-1-[(3R)-oxolan-3-yl]methanamine?
The canonical SMILES for N-[(4-bromo-5-methoxythiophen-2-yl)methyl]-N-methyl-1-[(3R)-oxolan-3-yl]methanamine is COc1sc(CN(C)C[C@H]2CCOC2)cc1Br.
What is the InChIKey of N-[(4-bromo-5-methoxythiophen-2-yl)methyl]-N-methyl-1-[(3R)-oxolan-3-yl]methanamine?
The InChIKey is VLVGYVQJXVQIBQ-SECBINFHSA-N. The full InChI is InChI=1S/C12H18BrNO2S/c1-14(6-9-3-4-16-8-9)7-10-5-11(13)12(15-2)17-10/h5,9H,3-4,6-8H2,1-2H3/t9-/m1/s1.
What are the key properties of N-[(4-bromo-5-methoxythiophen-2-yl)methyl]-N-methyl-1-[(3R)-oxolan-3-yl]methanamine?
N-[(4-bromo-5-methoxythiophen-2-yl)methyl]-N-methyl-1-[(3R)-oxolan-3-yl]methanamine has a molecular weight of 320.25 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-5-methoxythiophen-2-yl)methyl]-N-methyl-1-[(3R)-oxolan-3-yl]methanamine is sourced from PubChem (CID 97160396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).