N-[[1-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]cyclohexyl]methyl]ethanamine

C16H27ClN2S — CID 63494041

IUPACN-[[1-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]cyclohexyl]methyl]ethanamine
SMILESCCNCC1(CN(C)Cc2ccc(Cl)s2)CCCCC1
InChIInChI=1S/C16H27ClN2S/c1-3-18-12-16(9-5-4-6-10-16)13-19(2)11-14-7-8-15(17)20-14/h7-8,18H,3-6,9-13H2,1-2H3
InChIKeyHWDIGCJPGBQCOJ-UHFFFAOYSA-N
MW314.93 g/mol
LogP4.39
Rot. Bonds7

About N-[[1-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]cyclohexyl]methyl]ethanamine

N-[[1-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]cyclohexyl]methyl]ethanamine (PubChem CID 63494041) has the molecular formula C16H27ClN2S and a molecular weight of 314.93 g/mol. Its IUPAC name is N-[[1-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]cyclohexyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[1-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]cyclohexyl]methyl]ethanamine
PubChem CID63494041
Molecular FormulaC16H27ClN2S
Molecular Weight314.93 g/mol
Exact Mass314.16
IUPAC NameN-[[1-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]cyclohexyl]methyl]ethanamine
SMILESCCNCC1(CN(C)Cc2ccc(Cl)s2)CCCCC1
InChIInChI=1S/C16H27ClN2S/c1-3-18-12-16(9-5-4-6-10-16)13-19(2)11-14-7-8-15(17)20-14/h7-8,18H,3-6,9-13H2,1-2H3
InChIKeyHWDIGCJPGBQCOJ-UHFFFAOYSA-N
XLogP4.39
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.93
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]cyclohexyl]methyl]ethanamine?
The IUPAC name of N-[[1-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]cyclohexyl]methyl]ethanamine (CID 63494041) is N-[[1-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]cyclohexyl]methyl]ethanamine.
What is the SMILES notation for N-[[1-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]cyclohexyl]methyl]ethanamine?
The canonical SMILES for N-[[1-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]cyclohexyl]methyl]ethanamine is CCNCC1(CN(C)Cc2ccc(Cl)s2)CCCCC1.
What is the InChIKey of N-[[1-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]cyclohexyl]methyl]ethanamine?
The InChIKey is HWDIGCJPGBQCOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClN2S/c1-3-18-12-16(9-5-4-6-10-16)13-19(2)11-14-7-8-15(17)20-14/h7-8,18H,3-6,9-13H2,1-2H3.
What are the key properties of N-[[1-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]cyclohexyl]methyl]ethanamine?
N-[[1-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]cyclohexyl]methyl]ethanamine has a molecular weight of 314.93 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]cyclohexyl]methyl]ethanamine is sourced from PubChem (CID 63494041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).