N-[[2-(4,5-dibromothiophen-2-yl)oxan-3-yl]methyl]propan-1-amine

C13H19Br2NOS — CID 102845700

IUPACN-[[2-(4,5-dibromothiophen-2-yl)oxan-3-yl]methyl]propan-1-amine
SMILESCCCNCC1CCCOC1c1cc(Br)c(Br)s1
InChIInChI=1S/C13H19Br2NOS/c1-2-5-16-8-9-4-3-6-17-12(9)11-7-10(14)13(15)18-11/h7,9,12,16H,2-6,8H2,1H3
InChIKeyJASVDSHOWYLWFU-UHFFFAOYSA-N
MW397.18 g/mol
LogP4.74
Rot. Bonds5

About N-[[2-(4,5-dibromothiophen-2-yl)oxan-3-yl]methyl]propan-1-amine

N-[[2-(4,5-dibromothiophen-2-yl)oxan-3-yl]methyl]propan-1-amine (PubChem CID 102845700) has the molecular formula C13H19Br2NOS and a molecular weight of 397.18 g/mol. Its IUPAC name is N-[[2-(4,5-dibromothiophen-2-yl)oxan-3-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(4,5-dibromothiophen-2-yl)oxan-3-yl]methyl]propan-1-amine
PubChem CID102845700
Molecular FormulaC13H19Br2NOS
Molecular Weight397.18 g/mol
Exact Mass394.96
IUPAC NameN-[[2-(4,5-dibromothiophen-2-yl)oxan-3-yl]methyl]propan-1-amine
SMILESCCCNCC1CCCOC1c1cc(Br)c(Br)s1
InChIInChI=1S/C13H19Br2NOS/c1-2-5-16-8-9-4-3-6-17-12(9)11-7-10(14)13(15)18-11/h7,9,12,16H,2-6,8H2,1H3
InChIKeyJASVDSHOWYLWFU-UHFFFAOYSA-N
XLogP4.74
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 ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-thiophen-2-yloxan-3-yl)methyl]propan-1-amine
CID 79365098
N-[[2-(4-bromo-3-fluorophenyl)oxan-3-yl]methyl]propan-1-amine
CID 81440274
N-[[2-(2,4-dimethylphenyl)oxan-3-yl]methyl]propan-1-amine
CID 79365822
N-[[2-(4-bromo-2-fluorophenyl)oxan-3-yl]methyl]propan-1-amine
CID 79365554
N-[[2-(2-methyl-1,3-thiazol-4-yl)oxan-3-yl]methyl]propan-1-amine
CID 113472585
[2-(4-bromo-5-methylthiophen-2-yl)oxan-3-yl]methanol
CID 102845724
[2-(4-bromo-5-methylthiophen-2-yl)oxan-3-yl]methanamine
CID 102844835
N-[[2-(4-bromophenyl)oxolan-3-yl]methyl]propan-1-amine
CID 79367591
N-[[2-(4-propan-2-yloxyphenyl)oxan-3-yl]methyl]propan-1-amine
CID 79370721
2-methoxy-N-[[2-(5-methylthiophen-2-yl)oxan-3-yl]methyl]ethanamine
CID 79365128
2-(4-bromo-5-methylthiophen-2-yl)oxan-3-amine
CID 102845718
N-[[2-[2-(oxolan-2-yl)ethyl]cyclopentyl]methyl]propan-1-amine
CID 81033878

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4,5-dibromothiophen-2-yl)oxan-3-yl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(4,5-dibromothiophen-2-yl)oxan-3-yl]methyl]propan-1-amine (CID 102845700) is N-[[2-(4,5-dibromothiophen-2-yl)oxan-3-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(4,5-dibromothiophen-2-yl)oxan-3-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(4,5-dibromothiophen-2-yl)oxan-3-yl]methyl]propan-1-amine is CCCNCC1CCCOC1c1cc(Br)c(Br)s1.
What is the InChIKey of N-[[2-(4,5-dibromothiophen-2-yl)oxan-3-yl]methyl]propan-1-amine?
The InChIKey is JASVDSHOWYLWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Br2NOS/c1-2-5-16-8-9-4-3-6-17-12(9)11-7-10(14)13(15)18-11/h7,9,12,16H,2-6,8H2,1H3.
What are the key properties of N-[[2-(4,5-dibromothiophen-2-yl)oxan-3-yl]methyl]propan-1-amine?
N-[[2-(4,5-dibromothiophen-2-yl)oxan-3-yl]methyl]propan-1-amine has a molecular weight of 397.18 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4,5-dibromothiophen-2-yl)oxan-3-yl]methyl]propan-1-amine is sourced from PubChem (CID 102845700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).