1-(4,5-dibromothiophen-2-yl)-N-propyloctan-1-amine

C15H25Br2NS — CID 80535572

IUPAC1-(4,5-dibromothiophen-2-yl)-N-propyloctan-1-amine
SMILESCCCCCCCC(NCCC)c1cc(Br)c(Br)s1
InChIInChI=1S/C15H25Br2NS/c1-3-5-6-7-8-9-13(18-10-4-2)14-11-12(16)15(17)19-14/h11,13,18H,3-10H2,1-2H3
InChIKeyMQRPNKYLHMLVPS-UHFFFAOYSA-N
MW411.25 g/mol
LogP6.67
Rot. Bonds10

About 1-(4,5-dibromothiophen-2-yl)-N-propyloctan-1-amine

1-(4,5-dibromothiophen-2-yl)-N-propyloctan-1-amine (PubChem CID 80535572) has the molecular formula C15H25Br2NS and a molecular weight of 411.25 g/mol. Its IUPAC name is 1-(4,5-dibromothiophen-2-yl)-N-propyloctan-1-amine.

Molecular Properties

Compound Name1-(4,5-dibromothiophen-2-yl)-N-propyloctan-1-amine
PubChem CID80535572
Molecular FormulaC15H25Br2NS
Molecular Weight411.25 g/mol
Exact Mass409.01
IUPAC Name1-(4,5-dibromothiophen-2-yl)-N-propyloctan-1-amine
SMILESCCCCCCCC(NCCC)c1cc(Br)c(Br)s1
InChIInChI=1S/C15H25Br2NS/c1-3-5-6-7-8-9-13(18-10-4-2)14-11-12(16)15(17)19-14/h11,13,18H,3-10H2,1-2H3
InChIKeyMQRPNKYLHMLVPS-UHFFFAOYSA-N
XLogP6.67
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.25
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4,5-dibromothiophen-2-yl)-N-propylheptan-1-amine
CID 114752623
1-(4-bromo-5-methylthiophen-2-yl)-N-propyldecan-1-amine
CID 102827908
1-(4-bromo-5-methylthiophen-2-yl)-N-propylheptan-1-amine
CID 102827771
1-(4,5-dibromothiophen-2-yl)-N-methylundecan-1-amine
CID 115845955
1-(4,5-dibromothiophen-2-yl)decylhydrazine
CID 105293426
1-(4,5-dibromothiophen-2-yl)-5,5,5-trifluoro-N-propylpentan-1-amine
CID 105023820
1-(4,5-dibromothiophen-2-yl)-N-ethylpentan-1-amine
CID 80533934
1-(4,5-dibromothiophen-2-yl)-3-phenyl-N-propylpropan-1-amine
CID 115793519
2,3-dibromo-5-(1-bromododecyl)thiophene
CID 80534369
1-(4,5-dibromothiophen-2-yl)heptan-1-ol
CID 114753442
1-(4,5-dibromothiophen-2-yl)octan-1-ol
CID 80535373
N-[1-(4,5-dibromothiophen-2-yl)-2-ethoxyethyl]propan-1-amine
CID 105007809

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dibromothiophen-2-yl)-N-propyloctan-1-amine?
The IUPAC name of 1-(4,5-dibromothiophen-2-yl)-N-propyloctan-1-amine (CID 80535572) is 1-(4,5-dibromothiophen-2-yl)-N-propyloctan-1-amine.
What is the SMILES notation for 1-(4,5-dibromothiophen-2-yl)-N-propyloctan-1-amine?
The canonical SMILES for 1-(4,5-dibromothiophen-2-yl)-N-propyloctan-1-amine is CCCCCCCC(NCCC)c1cc(Br)c(Br)s1.
What is the InChIKey of 1-(4,5-dibromothiophen-2-yl)-N-propyloctan-1-amine?
The InChIKey is MQRPNKYLHMLVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25Br2NS/c1-3-5-6-7-8-9-13(18-10-4-2)14-11-12(16)15(17)19-14/h11,13,18H,3-10H2,1-2H3.
What are the key properties of 1-(4,5-dibromothiophen-2-yl)-N-propyloctan-1-amine?
1-(4,5-dibromothiophen-2-yl)-N-propyloctan-1-amine has a molecular weight of 411.25 g/mol, XLogP of 6.67, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dibromothiophen-2-yl)-N-propyloctan-1-amine is sourced from PubChem (CID 80535572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).