N-[[3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]oxolan-3-yl]methyl]-2-methylpropan-1-amine

C16H27BrN2OS — CID 62260523

IUPACN-[[3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]oxolan-3-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCC1(CN(C)Cc2csc(Br)c2)CCOC1
InChIInChI=1S/C16H27BrN2OS/c1-13(2)7-18-10-16(4-5-20-12-16)11-19(3)8-14-6-15(17)21-9-14/h6,9,13,18H,4-5,7-8,10-12H2,1-3H3
InChIKeyXCQJYXTXYBTYOF-UHFFFAOYSA-N
MW375.38 g/mol
LogP3.59
Rot. Bonds8

About N-[[3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]oxolan-3-yl]methyl]-2-methylpropan-1-amine

N-[[3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]oxolan-3-yl]methyl]-2-methylpropan-1-amine (PubChem CID 62260523) has the molecular formula C16H27BrN2OS and a molecular weight of 375.38 g/mol. Its IUPAC name is N-[[3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]oxolan-3-yl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]oxolan-3-yl]methyl]-2-methylpropan-1-amine
PubChem CID62260523
Molecular FormulaC16H27BrN2OS
Molecular Weight375.38 g/mol
Exact Mass374.10
IUPAC NameN-[[3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]oxolan-3-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCC1(CN(C)Cc2csc(Br)c2)CCOC1
InChIInChI=1S/C16H27BrN2OS/c1-13(2)7-18-10-16(4-5-20-12-16)11-19(3)8-14-6-15(17)21-9-14/h6,9,13,18H,4-5,7-8,10-12H2,1-3H3
InChIKeyXCQJYXTXYBTYOF-UHFFFAOYSA-N
XLogP3.59
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 53.59
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]-2-methylpropan-1-amine?
The IUPAC name of N-[[3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]oxolan-3-yl]methyl]-2-methylpropan-1-amine (CID 62260523) is N-[[3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]oxolan-3-yl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]oxolan-3-yl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]oxolan-3-yl]methyl]-2-methylpropan-1-amine is CC(C)CNCC1(CN(C)Cc2csc(Br)c2)CCOC1.
What is the InChIKey of N-[[3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]oxolan-3-yl]methyl]-2-methylpropan-1-amine?
The InChIKey is XCQJYXTXYBTYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27BrN2OS/c1-13(2)7-18-10-16(4-5-20-12-16)11-19(3)8-14-6-15(17)21-9-14/h6,9,13,18H,4-5,7-8,10-12H2,1-3H3.
What are the key properties of N-[[3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]oxolan-3-yl]methyl]-2-methylpropan-1-amine?
N-[[3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]oxolan-3-yl]methyl]-2-methylpropan-1-amine has a molecular weight of 375.38 g/mol, XLogP of 3.59, 8 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]-2-methylpropan-1-amine is sourced from PubChem (CID 62260523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).