N-[(5-bromothiophen-2-yl)methyl]-4-chlorooxolan-3-amine

C9H11BrClNOS — CID 131165706

IUPACN-[(5-bromothiophen-2-yl)methyl]-4-chlorooxolan-3-amine
SMILESClC1COCC1NCc1ccc(Br)s1
InChIInChI=1S/C9H11BrClNOS/c10-9-2-1-6(14-9)3-12-8-5-13-4-7(8)11/h1-2,7-8,12H,3-5H2
InChIKeyQPCSDTZPZILLGX-UHFFFAOYSA-N
MW296.62 g/mol
LogP2.61
Rot. Bonds3

About N-[(5-bromothiophen-2-yl)methyl]-4-chlorooxolan-3-amine

N-[(5-bromothiophen-2-yl)methyl]-4-chlorooxolan-3-amine (PubChem CID 131165706) has the molecular formula C9H11BrClNOS and a molecular weight of 296.62 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methyl]-4-chlorooxolan-3-amine.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)methyl]-4-chlorooxolan-3-amine
PubChem CID131165706
Molecular FormulaC9H11BrClNOS
Molecular Weight296.62 g/mol
Exact Mass294.94
IUPAC NameN-[(5-bromothiophen-2-yl)methyl]-4-chlorooxolan-3-amine
SMILESClC1COCC1NCc1ccc(Br)s1
InChIInChI=1S/C9H11BrClNOS/c10-9-2-1-6(14-9)3-12-8-5-13-4-7(8)11/h1-2,7-8,12H,3-5H2
InChIKeyQPCSDTZPZILLGX-UHFFFAOYSA-N
XLogP2.61
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.62
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-bromothiophen-2-yl)methyl]oxetan-3-amine
CID 63624209
N-[(5-bromothiophen-2-yl)methyl]-2-chloro-2,3-dihydro-1H-inden-1-amine
CID 65024641
2-[(5-bromothiophen-2-yl)methylamino]cycloheptan-1-ol
CID 61012171
N-[(5-bromothiophen-2-yl)methyl]-2,3-dimethylcyclopentan-1-amine
CID 64907544
N-[(5-bromothiophen-2-yl)methyl]cyclododecanamine
CID 63452326
N-[(5-bromothiophen-2-yl)methyl]-3-ethyl-2-methylcyclopentan-1-amine
CID 64921526
N-[(5-bromothiophen-2-yl)methyl]-2-methylthian-3-amine
CID 79956952
1-(5-bromothiophen-2-yl)-N-[(5-bromothiophen-2-yl)methyl]methanamine
CID 61011766
4-N-[(5-bromothiophen-2-yl)methyl]cyclohexane-1,4-diamine
CID 62314221
N-[(5-bromothiophen-2-yl)methyl]-2-morpholin-3-ylcyclopentan-1-amine
CID 120913901
N-[(5-bromothiophen-2-yl)methyl]-3-ethylcyclopentan-1-amine
CID 64501545
[4-[(5-bromothiophen-2-yl)methylamino]cyclohexyl]methanol
CID 103753139

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-4-chlorooxolan-3-amine?
The IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-4-chlorooxolan-3-amine (CID 131165706) is N-[(5-bromothiophen-2-yl)methyl]-4-chlorooxolan-3-amine.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)methyl]-4-chlorooxolan-3-amine?
The canonical SMILES for N-[(5-bromothiophen-2-yl)methyl]-4-chlorooxolan-3-amine is ClC1COCC1NCc1ccc(Br)s1.
What is the InChIKey of N-[(5-bromothiophen-2-yl)methyl]-4-chlorooxolan-3-amine?
The InChIKey is QPCSDTZPZILLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrClNOS/c10-9-2-1-6(14-9)3-12-8-5-13-4-7(8)11/h1-2,7-8,12H,3-5H2.
What are the key properties of N-[(5-bromothiophen-2-yl)methyl]-4-chlorooxolan-3-amine?
N-[(5-bromothiophen-2-yl)methyl]-4-chlorooxolan-3-amine has a molecular weight of 296.62 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-2-yl)methyl]-4-chlorooxolan-3-amine is sourced from PubChem (CID 131165706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).