N-[[3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]oxolan-3-yl]methyl]ethanamine

C14H23BrN2OS — CID 62260348

IUPACN-[[3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]oxolan-3-yl]methyl]ethanamine
SMILESCCNCC1(CN(C)Cc2csc(Br)c2)CCOC1
InChIInChI=1S/C14H23BrN2OS/c1-3-16-9-14(4-5-18-11-14)10-17(2)7-12-6-13(15)19-8-12/h6,8,16H,3-5,7,9-11H2,1-2H3
InChIKeyZROXUJSTZYBPGV-UHFFFAOYSA-N
MW347.32 g/mol
LogP2.96
Rot. Bonds7

About N-[[3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]oxolan-3-yl]methyl]ethanamine

N-[[3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]oxolan-3-yl]methyl]ethanamine (PubChem CID 62260348) has the molecular formula C14H23BrN2OS and a molecular weight of 347.32 g/mol. Its IUPAC name is N-[[3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]oxolan-3-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]oxolan-3-yl]methyl]ethanamine
PubChem CID62260348
Molecular FormulaC14H23BrN2OS
Molecular Weight347.32 g/mol
Exact Mass346.07
IUPAC NameN-[[3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]oxolan-3-yl]methyl]ethanamine
SMILESCCNCC1(CN(C)Cc2csc(Br)c2)CCOC1
InChIInChI=1S/C14H23BrN2OS/c1-3-16-9-14(4-5-18-11-14)10-17(2)7-12-6-13(15)19-8-12/h6,8,16H,3-5,7,9-11H2,1-2H3
InChIKeyZROXUJSTZYBPGV-UHFFFAOYSA-N
XLogP2.96
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.32
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]oxolan-3-yl]methyl]ethanamine?
The IUPAC name of N-[[3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]oxolan-3-yl]methyl]ethanamine (CID 62260348) is N-[[3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]oxolan-3-yl]methyl]ethanamine.
What is the SMILES notation for N-[[3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]oxolan-3-yl]methyl]ethanamine?
The canonical SMILES for N-[[3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]oxolan-3-yl]methyl]ethanamine is CCNCC1(CN(C)Cc2csc(Br)c2)CCOC1.
What is the InChIKey of N-[[3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]oxolan-3-yl]methyl]ethanamine?
The InChIKey is ZROXUJSTZYBPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN2OS/c1-3-16-9-14(4-5-18-11-14)10-17(2)7-12-6-13(15)19-8-12/h6,8,16H,3-5,7,9-11H2,1-2H3.
What are the key properties of N-[[3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]oxolan-3-yl]methyl]ethanamine?
N-[[3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]oxolan-3-yl]methyl]ethanamine has a molecular weight of 347.32 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]oxolan-3-yl]methyl]ethanamine is sourced from PubChem (CID 62260348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).