1-(2,5-dibromothiophen-3-yl)-N-methyloctan-1-amine

C13H21Br2NS — CID 43486900

IUPAC1-(2,5-dibromothiophen-3-yl)-N-methyloctan-1-amine
SMILESCCCCCCCC(NC)c1cc(Br)sc1Br
InChIInChI=1S/C13H21Br2NS/c1-3-4-5-6-7-8-11(16-2)10-9-12(14)17-13(10)15/h9,11,16H,3-8H2,1-2H3
InChIKeyAYWUKVKXKNTUCS-UHFFFAOYSA-N
MW383.19 g/mol
LogP5.89
Rot. Bonds8

About 1-(2,5-dibromothiophen-3-yl)-N-methyloctan-1-amine

1-(2,5-dibromothiophen-3-yl)-N-methyloctan-1-amine (PubChem CID 43486900) has the molecular formula C13H21Br2NS and a molecular weight of 383.19 g/mol. Its IUPAC name is 1-(2,5-dibromothiophen-3-yl)-N-methyloctan-1-amine.

Molecular Properties

Compound Name1-(2,5-dibromothiophen-3-yl)-N-methyloctan-1-amine
PubChem CID43486900
Molecular FormulaC13H21Br2NS
Molecular Weight383.19 g/mol
Exact Mass380.98
IUPAC Name1-(2,5-dibromothiophen-3-yl)-N-methyloctan-1-amine
SMILESCCCCCCCC(NC)c1cc(Br)sc1Br
InChIInChI=1S/C13H21Br2NS/c1-3-4-5-6-7-8-11(16-2)10-9-12(14)17-13(10)15/h9,11,16H,3-8H2,1-2H3
InChIKeyAYWUKVKXKNTUCS-UHFFFAOYSA-N
XLogP5.89
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.19
LogP ≤ 55.89
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-(2,5-dibromothiophen-3-yl)-N-methyloct-7-en-1-amine
CID 114022243
1-(2,5-dibromothiophen-3-yl)-4-methoxy-N-methylbutan-1-amine
CID 107969328
1-(2,5-dibromothiophen-3-yl)decan-1-amine
CID 65447630
2,5-dibromo-3-(1-chlorododecyl)thiophene
CID 65427146
1-(4,5-dibromothiophen-2-yl)-N-methylundecan-1-amine
CID 115845955
1-(2-bromo-4-methylphenyl)-N-methylundecan-1-amine
CID 115845869
1-(5-bromo-4-methylthiophen-2-yl)-N-methyloctan-1-amine
CID 79991435
1-(5-bromothiophen-2-yl)-N-methyldodecan-1-amine
CID 65447449
1-(2-bromophenyl)-N-methylhexan-1-amine
CID 62602989
1-(2,5-dibromothiophen-3-yl)-N,3,3-trimethylbutan-1-amine
CID 43486942
1-(2,5-dibromo-4-methylphenyl)-N-methyldecan-1-amine
CID 81473717
1-(2,5-dibromo-4-methylphenyl)-N-methyloctan-1-amine
CID 81473844

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dibromothiophen-3-yl)-N-methyloctan-1-amine?
The IUPAC name of 1-(2,5-dibromothiophen-3-yl)-N-methyloctan-1-amine (CID 43486900) is 1-(2,5-dibromothiophen-3-yl)-N-methyloctan-1-amine.
What is the SMILES notation for 1-(2,5-dibromothiophen-3-yl)-N-methyloctan-1-amine?
The canonical SMILES for 1-(2,5-dibromothiophen-3-yl)-N-methyloctan-1-amine is CCCCCCCC(NC)c1cc(Br)sc1Br.
What is the InChIKey of 1-(2,5-dibromothiophen-3-yl)-N-methyloctan-1-amine?
The InChIKey is AYWUKVKXKNTUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21Br2NS/c1-3-4-5-6-7-8-11(16-2)10-9-12(14)17-13(10)15/h9,11,16H,3-8H2,1-2H3.
What are the key properties of 1-(2,5-dibromothiophen-3-yl)-N-methyloctan-1-amine?
1-(2,5-dibromothiophen-3-yl)-N-methyloctan-1-amine has a molecular weight of 383.19 g/mol, XLogP of 5.89, 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-methyloctan-1-amine is sourced from PubChem (CID 43486900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).