2-[1-(aminomethyl)cyclobutyl]-N-[(5-bromothiophen-3-yl)methyl]-N-methylethanamine

C13H21BrN2S — CID 81171238

IUPAC2-[1-(aminomethyl)cyclobutyl]-N-[(5-bromothiophen-3-yl)methyl]-N-methylethanamine
SMILESCN(CCC1(CN)CCC1)Cc1csc(Br)c1
InChIInChI=1S/C13H21BrN2S/c1-16(8-11-7-12(14)17-9-11)6-5-13(10-15)3-2-4-13/h7,9H,2-6,8,10,15H2,1H3
InChIKeyUXILYVAGZWAXDV-UHFFFAOYSA-N
MW317.30 g/mol
LogP3.46
Rot. Bonds6

About 2-[1-(aminomethyl)cyclobutyl]-N-[(5-bromothiophen-3-yl)methyl]-N-methylethanamine

2-[1-(aminomethyl)cyclobutyl]-N-[(5-bromothiophen-3-yl)methyl]-N-methylethanamine (PubChem CID 81171238) has the molecular formula C13H21BrN2S and a molecular weight of 317.30 g/mol. Its IUPAC name is 2-[1-(aminomethyl)cyclobutyl]-N-[(5-bromothiophen-3-yl)methyl]-N-methylethanamine.

Molecular Properties

Compound Name2-[1-(aminomethyl)cyclobutyl]-N-[(5-bromothiophen-3-yl)methyl]-N-methylethanamine
PubChem CID81171238
Molecular FormulaC13H21BrN2S
Molecular Weight317.30 g/mol
Exact Mass316.06
IUPAC Name2-[1-(aminomethyl)cyclobutyl]-N-[(5-bromothiophen-3-yl)methyl]-N-methylethanamine
SMILESCN(CCC1(CN)CCC1)Cc1csc(Br)c1
InChIInChI=1S/C13H21BrN2S/c1-16(8-11-7-12(14)17-9-11)6-5-13(10-15)3-2-4-13/h7,9H,2-6,8,10,15H2,1H3
InChIKeyUXILYVAGZWAXDV-UHFFFAOYSA-N
XLogP3.46
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[1-(bromomethyl)cyclopentyl]methyl]-1-(5-bromothiophen-3-yl)-N-methylmethanamine
CID 65002893
1-(5-bromothiophen-3-yl)-N-methyl-N-[[1-(methylaminomethyl)cyclopentyl]methyl]methanamine
CID 62258974
N-[[1-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]cyclohexyl]methyl]ethanamine
CID 63494298
4-(aminomethyl)-N-[(5-bromothiophen-3-yl)methyl]-1-ethyl-N-methylazepan-4-amine
CID 65078817
N'-[(5-bromothiophen-3-yl)methyl]-N-(cyclohexylmethyl)-N'-methylethane-1,2-diamine
CID 63502049
N'-[(5-bromothiophen-3-yl)methyl]-N',2,2-trimethylpropane-1,3-diamine;hydrochloride
CID 119928808
2-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]cyclohexan-1-one
CID 62615994
N'-[(5-bromothiophen-3-yl)methyl]-N'-methyl-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine
CID 62557186
1-(aminomethyl)-N-[(5-bromothiophen-3-yl)methyl]-3-cyclopropyl-N-methylcyclohexan-1-amine
CID 64623184
[3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]oxetan-3-yl]methanol
CID 111976688
2-amino-N-[(5-bromothiophen-3-yl)methyl]-N,1-dimethylcyclopentane-1-carboxamide
CID 82767513
1-(aminomethyl)-N-[(5-bromothiophen-3-yl)methyl]-N-methyl-4-propylcyclohexan-1-amine
CID 63473105

Frequently Asked Questions

What is the IUPAC name of 2-[1-(aminomethyl)cyclobutyl]-N-[(5-bromothiophen-3-yl)methyl]-N-methylethanamine?
The IUPAC name of 2-[1-(aminomethyl)cyclobutyl]-N-[(5-bromothiophen-3-yl)methyl]-N-methylethanamine (CID 81171238) is 2-[1-(aminomethyl)cyclobutyl]-N-[(5-bromothiophen-3-yl)methyl]-N-methylethanamine.
What is the SMILES notation for 2-[1-(aminomethyl)cyclobutyl]-N-[(5-bromothiophen-3-yl)methyl]-N-methylethanamine?
The canonical SMILES for 2-[1-(aminomethyl)cyclobutyl]-N-[(5-bromothiophen-3-yl)methyl]-N-methylethanamine is CN(CCC1(CN)CCC1)Cc1csc(Br)c1.
What is the InChIKey of 2-[1-(aminomethyl)cyclobutyl]-N-[(5-bromothiophen-3-yl)methyl]-N-methylethanamine?
The InChIKey is UXILYVAGZWAXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2S/c1-16(8-11-7-12(14)17-9-11)6-5-13(10-15)3-2-4-13/h7,9H,2-6,8,10,15H2,1H3.
What are the key properties of 2-[1-(aminomethyl)cyclobutyl]-N-[(5-bromothiophen-3-yl)methyl]-N-methylethanamine?
2-[1-(aminomethyl)cyclobutyl]-N-[(5-bromothiophen-3-yl)methyl]-N-methylethanamine has a molecular weight of 317.30 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(aminomethyl)cyclobutyl]-N-[(5-bromothiophen-3-yl)methyl]-N-methylethanamine is sourced from PubChem (CID 81171238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).