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

C12H19BrN2S — CID 81171043

IUPAC2-[1-(aminomethyl)cyclobutyl]-N-[(3-bromothiophen-2-yl)methyl]ethanamine
SMILESNCC1(CCNCc2sccc2Br)CCC1
InChIInChI=1S/C12H19BrN2S/c13-10-2-7-16-11(10)8-15-6-5-12(9-14)3-1-4-12/h2,7,15H,1,3-6,8-9,14H2
InChIKeyJUKKROZMAOQJTK-UHFFFAOYSA-N
MW303.27 g/mol
LogP3.12
Rot. Bonds6

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

2-[1-(aminomethyl)cyclobutyl]-N-[(3-bromothiophen-2-yl)methyl]ethanamine (PubChem CID 81171043) has the molecular formula C12H19BrN2S and a molecular weight of 303.27 g/mol. Its IUPAC name is 2-[1-(aminomethyl)cyclobutyl]-N-[(3-bromothiophen-2-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-[1-(aminomethyl)cyclobutyl]-N-[(3-bromothiophen-2-yl)methyl]ethanamine
PubChem CID81171043
Molecular FormulaC12H19BrN2S
Molecular Weight303.27 g/mol
Exact Mass302.05
IUPAC Name2-[1-(aminomethyl)cyclobutyl]-N-[(3-bromothiophen-2-yl)methyl]ethanamine
SMILESNCC1(CCNCc2sccc2Br)CCC1
InChIInChI=1S/C12H19BrN2S/c13-10-2-7-16-11(10)8-15-6-5-12(9-14)3-1-4-12/h2,7,15H,1,3-6,8-9,14H2
InChIKeyJUKKROZMAOQJTK-UHFFFAOYSA-N
XLogP3.12
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[1-[(3-bromothiophen-2-yl)methyl]cyclohexyl]methanamine
CID 62724489
N-[[1-(aminomethyl)cyclobutyl]methyl]-1-(3-methylthiophen-2-yl)methanamine
CID 115449118
4-[1-[[(3-bromothiophen-2-yl)methylamino]methyl]cyclopropyl]aniline
CID 112558192
N-[(3-bromothiophen-2-yl)methyl]-2-pyrrolidin-1-ylethanamine
CID 62639959
2-[(3-bromothiophen-2-yl)methylamino]ethanesulfonamide
CID 115379860
2-[1-(aminomethyl)cyclobutyl]-N-[(5-ethylthiophen-2-yl)methyl]ethanamine
CID 106012080
1-(3-bromothiophen-2-yl)-N-[(2-propylpyrrolidin-2-yl)methyl]methanamine
CID 106976495
1-(3-bromothiophen-2-yl)-N-[(2-ethylpyrrolidin-2-yl)methyl]methanamine
CID 83072733
N-[(3-bromothiophen-2-yl)methyl]-3-piperidin-1-ylpropan-1-amine
CID 115379805
N-[[1-(aminomethyl)cyclobutyl]methyl]-2-(3-methylthiophen-2-yl)ethanamine
CID 115245948
N-[[1-[(3-bromothiophen-2-yl)methyl]cyclobutyl]methyl]-2-methylpropan-1-amine
CID 65196718
2-[1-(aminomethyl)cyclobutyl]-N-[(4,5-dimethylthiophen-2-yl)methyl]ethanamine
CID 81171143

Frequently Asked Questions

What is the IUPAC name of 2-[1-(aminomethyl)cyclobutyl]-N-[(3-bromothiophen-2-yl)methyl]ethanamine?
The IUPAC name of 2-[1-(aminomethyl)cyclobutyl]-N-[(3-bromothiophen-2-yl)methyl]ethanamine (CID 81171043) is 2-[1-(aminomethyl)cyclobutyl]-N-[(3-bromothiophen-2-yl)methyl]ethanamine.
What is the SMILES notation for 2-[1-(aminomethyl)cyclobutyl]-N-[(3-bromothiophen-2-yl)methyl]ethanamine?
The canonical SMILES for 2-[1-(aminomethyl)cyclobutyl]-N-[(3-bromothiophen-2-yl)methyl]ethanamine is NCC1(CCNCc2sccc2Br)CCC1.
What is the InChIKey of 2-[1-(aminomethyl)cyclobutyl]-N-[(3-bromothiophen-2-yl)methyl]ethanamine?
The InChIKey is JUKKROZMAOQJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2S/c13-10-2-7-16-11(10)8-15-6-5-12(9-14)3-1-4-12/h2,7,15H,1,3-6,8-9,14H2.
What are the key properties of 2-[1-(aminomethyl)cyclobutyl]-N-[(3-bromothiophen-2-yl)methyl]ethanamine?
2-[1-(aminomethyl)cyclobutyl]-N-[(3-bromothiophen-2-yl)methyl]ethanamine has a molecular weight of 303.27 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(aminomethyl)cyclobutyl]-N-[(3-bromothiophen-2-yl)methyl]ethanamine is sourced from PubChem (CID 81171043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).