4-[[2-(4-bromothiophen-2-yl)ethyl-methylamino]methyl]cyclohexan-1-one

C14H20BrNOS — CID 115240280

IUPAC4-[[2-(4-bromothiophen-2-yl)ethyl-methylamino]methyl]cyclohexan-1-one
SMILESCN(CCc1cc(Br)cs1)CC1CCC(=O)CC1
InChIInChI=1S/C14H20BrNOS/c1-16(7-6-14-8-12(15)10-18-14)9-11-2-4-13(17)5-3-11/h8,10-11H,2-7,9H2,1H3
InChIKeyDTMDEYREOKJFNX-UHFFFAOYSA-N
MW330.29 g/mol
LogP3.74
Rot. Bonds5

About 4-[[2-(4-bromothiophen-2-yl)ethyl-methylamino]methyl]cyclohexan-1-one

4-[[2-(4-bromothiophen-2-yl)ethyl-methylamino]methyl]cyclohexan-1-one (PubChem CID 115240280) has the molecular formula C14H20BrNOS and a molecular weight of 330.29 g/mol. Its IUPAC name is 4-[[2-(4-bromothiophen-2-yl)ethyl-methylamino]methyl]cyclohexan-1-one.

Molecular Properties

Compound Name4-[[2-(4-bromothiophen-2-yl)ethyl-methylamino]methyl]cyclohexan-1-one
PubChem CID115240280
Molecular FormulaC14H20BrNOS
Molecular Weight330.29 g/mol
Exact Mass329.04
IUPAC Name4-[[2-(4-bromothiophen-2-yl)ethyl-methylamino]methyl]cyclohexan-1-one
SMILESCN(CCc1cc(Br)cs1)CC1CCC(=O)CC1
InChIInChI=1S/C14H20BrNOS/c1-16(7-6-14-8-12(15)10-18-14)9-11-2-4-13(17)5-3-11/h8,10-11H,2-7,9H2,1H3
InChIKeyDTMDEYREOKJFNX-UHFFFAOYSA-N
XLogP3.74
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[2-(4-bromothiophen-2-yl)ethyl-methylamino]methyl]cyclohexan-1-ol
CID 115239944
2-(4-bromothiophen-2-yl)-N-methyl-N-(piperidin-4-ylmethyl)ethanamine
CID 115210042
2-(4-bromothiophen-2-yl)-N-methyl-N-(piperidin-2-ylmethyl)ethanamine
CID 115209426
N-[(4-bromothiophen-2-yl)methyl]-1-cyclohexyl-N-methylmethanamine
CID 63458492
4-[[methyl(2-phenylethyl)amino]methyl]cyclohexan-1-one
CID 115240273
N-[(4-bromothiophen-2-yl)methyl]-N-methyl-4-oxocyclohexane-1-carboxamide
CID 115150459
4-[[2-(3-fluorophenyl)ethyl-methylamino]methyl]cyclohexan-1-one
CID 115240285
1-N-[2-(4-bromothiophen-2-yl)ethyl]-1-N,2-dimethylpropane-1,2-diamine
CID 115136279
2-(4-bromothiophen-2-yl)-N-methyl-N-[(1-methylpiperazin-2-yl)methyl]ethanamine
CID 115238495
N-[(4-bromothiophen-2-yl)methyl]-N-methyl-1-(2-methylcyclopropyl)methanamine
CID 63864847
3-[[2-(4-bromothiophen-2-yl)ethyl-methylamino]methyl]aniline
CID 115212023
1-[2-[(4-bromothiophen-2-yl)methyl-methylamino]ethyl]piperidin-4-amine
CID 79328365

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-bromothiophen-2-yl)ethyl-methylamino]methyl]cyclohexan-1-one?
The IUPAC name of 4-[[2-(4-bromothiophen-2-yl)ethyl-methylamino]methyl]cyclohexan-1-one (CID 115240280) is 4-[[2-(4-bromothiophen-2-yl)ethyl-methylamino]methyl]cyclohexan-1-one.
What is the SMILES notation for 4-[[2-(4-bromothiophen-2-yl)ethyl-methylamino]methyl]cyclohexan-1-one?
The canonical SMILES for 4-[[2-(4-bromothiophen-2-yl)ethyl-methylamino]methyl]cyclohexan-1-one is CN(CCc1cc(Br)cs1)CC1CCC(=O)CC1.
What is the InChIKey of 4-[[2-(4-bromothiophen-2-yl)ethyl-methylamino]methyl]cyclohexan-1-one?
The InChIKey is DTMDEYREOKJFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNOS/c1-16(7-6-14-8-12(15)10-18-14)9-11-2-4-13(17)5-3-11/h8,10-11H,2-7,9H2,1H3.
What are the key properties of 4-[[2-(4-bromothiophen-2-yl)ethyl-methylamino]methyl]cyclohexan-1-one?
4-[[2-(4-bromothiophen-2-yl)ethyl-methylamino]methyl]cyclohexan-1-one has a molecular weight of 330.29 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-bromothiophen-2-yl)ethyl-methylamino]methyl]cyclohexan-1-one is sourced from PubChem (CID 115240280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).