N-[(4,5-dibromothiophen-2-yl)-(5-methyloxolan-2-yl)methyl]propan-1-amine

C13H19Br2NOS — CID 81330145

IUPACN-[(4,5-dibromothiophen-2-yl)-(5-methyloxolan-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc(Br)c(Br)s1)C1CCC(C)O1
InChIInChI=1S/C13H19Br2NOS/c1-3-6-16-12(10-5-4-8(2)17-10)11-7-9(14)13(15)18-11/h7-8,10,12,16H,3-6H2,1-2H3
InChIKeyZFPWAMIZYQYNEE-UHFFFAOYSA-N
MW397.18 g/mol
LogP4.88
Rot. Bonds5

About N-[(4,5-dibromothiophen-2-yl)-(5-methyloxolan-2-yl)methyl]propan-1-amine

N-[(4,5-dibromothiophen-2-yl)-(5-methyloxolan-2-yl)methyl]propan-1-amine (PubChem CID 81330145) has the molecular formula C13H19Br2NOS and a molecular weight of 397.18 g/mol. Its IUPAC name is N-[(4,5-dibromothiophen-2-yl)-(5-methyloxolan-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4,5-dibromothiophen-2-yl)-(5-methyloxolan-2-yl)methyl]propan-1-amine
PubChem CID81330145
Molecular FormulaC13H19Br2NOS
Molecular Weight397.18 g/mol
Exact Mass394.96
IUPAC NameN-[(4,5-dibromothiophen-2-yl)-(5-methyloxolan-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc(Br)c(Br)s1)C1CCC(C)O1
InChIInChI=1S/C13H19Br2NOS/c1-3-6-16-12(10-5-4-8(2)17-10)11-7-9(14)13(15)18-11/h7-8,10,12,16H,3-6H2,1-2H3
InChIKeyZFPWAMIZYQYNEE-UHFFFAOYSA-N
XLogP4.88
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.18
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4,5-dibromothiophen-2-yl)-(4-ethylcyclohexyl)methyl]propan-1-amine
CID 104990742
N-[(3,5-dimethylphenyl)-(5-methyloxolan-2-yl)methyl]propan-1-amine
CID 115796924
N-[(5-bromothiophen-2-yl)-(5-methyloxolan-2-yl)methyl]ethanamine
CID 81331178
N-[(5-methyloxolan-2-yl)-thiophen-3-ylmethyl]propan-1-amine
CID 104988409
N-[(5-bromo-2-methoxyphenyl)-(5-methyloxolan-2-yl)methyl]propan-1-amine
CID 81330322
N-[(2,3-difluoro-4-methylphenyl)-(5-methyloxolan-2-yl)methyl]propan-1-amine
CID 107515367
N-[(4-methoxy-3,5-dimethylphenyl)-(5-methyloxolan-2-yl)methyl]propan-1-amine
CID 83045842
N-[(3-fluorophenyl)-(5-methyloxolan-2-yl)methyl]propan-1-amine
CID 115791948
N-[1-(4,5-dibromothiophen-2-yl)-2-ethoxyethyl]propan-1-amine
CID 105007809
1-(4,5-dibromothiophen-2-yl)-2-methyl-N-propylbutan-1-amine
CID 80533794
N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-(5-methyloxolan-2-yl)methyl]propan-1-amine
CID 81330623
N-[(5-bromo-4-chlorothiophen-2-yl)-cycloheptylmethyl]propan-1-amine
CID 80532063

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dibromothiophen-2-yl)-(5-methyloxolan-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[(4,5-dibromothiophen-2-yl)-(5-methyloxolan-2-yl)methyl]propan-1-amine (CID 81330145) is N-[(4,5-dibromothiophen-2-yl)-(5-methyloxolan-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4,5-dibromothiophen-2-yl)-(5-methyloxolan-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(4,5-dibromothiophen-2-yl)-(5-methyloxolan-2-yl)methyl]propan-1-amine is CCCNC(c1cc(Br)c(Br)s1)C1CCC(C)O1.
What is the InChIKey of N-[(4,5-dibromothiophen-2-yl)-(5-methyloxolan-2-yl)methyl]propan-1-amine?
The InChIKey is ZFPWAMIZYQYNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Br2NOS/c1-3-6-16-12(10-5-4-8(2)17-10)11-7-9(14)13(15)18-11/h7-8,10,12,16H,3-6H2,1-2H3.
What are the key properties of N-[(4,5-dibromothiophen-2-yl)-(5-methyloxolan-2-yl)methyl]propan-1-amine?
N-[(4,5-dibromothiophen-2-yl)-(5-methyloxolan-2-yl)methyl]propan-1-amine has a molecular weight of 397.18 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dibromothiophen-2-yl)-(5-methyloxolan-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 81330145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).