N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-methylazetidin-3-amine

C9H12BrClN2S — CID 130679569

IUPACN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-methylazetidin-3-amine
SMILESCN1CC(NCc2cc(Br)c(Cl)s2)C1
InChIInChI=1S/C9H12BrClN2S/c1-13-4-6(5-13)12-3-7-2-8(10)9(11)14-7/h2,6,12H,3-5H2,1H3
InChIKeyDTJUHUOASGULNN-UHFFFAOYSA-N
MW295.63 g/mol
LogP2.57
Rot. Bonds3

About N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-methylazetidin-3-amine

N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-methylazetidin-3-amine (PubChem CID 130679569) has the molecular formula C9H12BrClN2S and a molecular weight of 295.63 g/mol. Its IUPAC name is N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-methylazetidin-3-amine.

Molecular Properties

Compound NameN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-methylazetidin-3-amine
PubChem CID130679569
Molecular FormulaC9H12BrClN2S
Molecular Weight295.63 g/mol
Exact Mass293.96
IUPAC NameN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-methylazetidin-3-amine
SMILESCN1CC(NCc2cc(Br)c(Cl)s2)C1
InChIInChI=1S/C9H12BrClN2S/c1-13-4-6(5-13)12-3-7-2-8(10)9(11)14-7/h2,6,12H,3-5H2,1H3
InChIKeyDTJUHUOASGULNN-UHFFFAOYSA-N
XLogP2.57
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.63
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-bromo-5-chlorothiophen-2-yl)methyl]cyclobutanamine
CID 102835424
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-butylpiperidin-4-amine
CID 102834010
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2,2-dimethylcyclopropan-1-amine
CID 102835259
2-[4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]piperidin-1-yl]acetamide
CID 102833952
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-(1-methylpiperidin-4-yl)methanamine
CID 102835162
1-[4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]piperidin-1-yl]-2-methoxyethanone
CID 102833978
tert-butyl 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]piperidine-1-carboxylate
CID 103527151
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2,2-dimethylcyclohexan-1-amine
CID 102836459
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]propan-2-amine
CID 102829960
tert-butyl 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]azepane-1-carboxylate
CID 107255053
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2,5-dimethylpyrrol-1-amine
CID 102836382
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-pyrrolidin-1-ylethanamine
CID 102830924

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-methylazetidin-3-amine?
The IUPAC name of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-methylazetidin-3-amine (CID 130679569) is N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-methylazetidin-3-amine.
What is the SMILES notation for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-methylazetidin-3-amine?
The canonical SMILES for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-methylazetidin-3-amine is CN1CC(NCc2cc(Br)c(Cl)s2)C1.
What is the InChIKey of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-methylazetidin-3-amine?
The InChIKey is DTJUHUOASGULNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrClN2S/c1-13-4-6(5-13)12-3-7-2-8(10)9(11)14-7/h2,6,12H,3-5H2,1H3.
What are the key properties of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-methylazetidin-3-amine?
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-methylazetidin-3-amine has a molecular weight of 295.63 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-methylazetidin-3-amine is sourced from PubChem (CID 130679569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).