1-(2,5-dibromothiophen-3-yl)-N-methyloct-7-en-1-amine

C13H19Br2NS — CID 114022243

IUPAC1-(2,5-dibromothiophen-3-yl)-N-methyloct-7-en-1-amine
SMILESC=CCCCCCC(NC)c1cc(Br)sc1Br
InChIInChI=1S/C13H19Br2NS/c1-3-4-5-6-7-8-11(16-2)10-9-12(14)17-13(10)15/h3,9,11,16H,1,4-8H2,2H3
InChIKeyXATRZUAVQDWPPL-UHFFFAOYSA-N
MW381.18 g/mol
LogP5.67
Rot. Bonds8

About 1-(2,5-dibromothiophen-3-yl)-N-methyloct-7-en-1-amine

1-(2,5-dibromothiophen-3-yl)-N-methyloct-7-en-1-amine (PubChem CID 114022243) has the molecular formula C13H19Br2NS and a molecular weight of 381.18 g/mol. Its IUPAC name is 1-(2,5-dibromothiophen-3-yl)-N-methyloct-7-en-1-amine.

Molecular Properties

Compound Name1-(2,5-dibromothiophen-3-yl)-N-methyloct-7-en-1-amine
PubChem CID114022243
Molecular FormulaC13H19Br2NS
Molecular Weight381.18 g/mol
Exact Mass378.96
IUPAC Name1-(2,5-dibromothiophen-3-yl)-N-methyloct-7-en-1-amine
SMILESC=CCCCCCC(NC)c1cc(Br)sc1Br
InChIInChI=1S/C13H19Br2NS/c1-3-4-5-6-7-8-11(16-2)10-9-12(14)17-13(10)15/h3,9,11,16H,1,4-8H2,2H3
InChIKeyXATRZUAVQDWPPL-UHFFFAOYSA-N
XLogP5.67
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.18
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-dibromothiophen-3-yl)-N-methyloctan-1-amine
CID 43486900
1-(5-bromothiophen-3-yl)-N-methyloct-7-en-1-amine
CID 107011509
1-(2,5-dibromothiophen-3-yl)-4-methoxy-N-methylbutan-1-amine
CID 107969328
1-(4-bromo-2-chlorophenyl)-N-methyloct-7-en-1-amine
CID 107011343
1-(4-bromo-2,6-difluorophenyl)-N-methyloct-7-en-1-amine
CID 107012101
1-(3-bromo-4-chlorophenyl)-N-methyloct-7-en-1-amine
CID 107009594
1-(5-chloro-2-methoxyphenyl)-N-methyloct-7-en-1-amine
CID 107011816
1-(5-bromo-2-pyridinyl)-N-methyloct-7-en-1-amine
CID 107009654
1-(1-benzofuran-3-yl)-N-methyloct-7-en-1-amine
CID 107009609
N-methyl-1-(thiadiazol-5-yl)oct-7-en-1-amine
CID 107011981
1-(2-bromo-3-methylphenyl)-N-methylhex-5-en-1-amine
CID 107985039
1-(5-bromothiophen-2-yl)oct-7-enylhydrazine
CID 107012478

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dibromothiophen-3-yl)-N-methyloct-7-en-1-amine?
The IUPAC name of 1-(2,5-dibromothiophen-3-yl)-N-methyloct-7-en-1-amine (CID 114022243) is 1-(2,5-dibromothiophen-3-yl)-N-methyloct-7-en-1-amine.
What is the SMILES notation for 1-(2,5-dibromothiophen-3-yl)-N-methyloct-7-en-1-amine?
The canonical SMILES for 1-(2,5-dibromothiophen-3-yl)-N-methyloct-7-en-1-amine is C=CCCCCCC(NC)c1cc(Br)sc1Br.
What is the InChIKey of 1-(2,5-dibromothiophen-3-yl)-N-methyloct-7-en-1-amine?
The InChIKey is XATRZUAVQDWPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Br2NS/c1-3-4-5-6-7-8-11(16-2)10-9-12(14)17-13(10)15/h3,9,11,16H,1,4-8H2,2H3.
What are the key properties of 1-(2,5-dibromothiophen-3-yl)-N-methyloct-7-en-1-amine?
1-(2,5-dibromothiophen-3-yl)-N-methyloct-7-en-1-amine has a molecular weight of 381.18 g/mol, XLogP of 5.67, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dibromothiophen-3-yl)-N-methyloct-7-en-1-amine is sourced from PubChem (CID 114022243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).