1-(3-bromothiophen-2-yl)-N-methyloctan-1-amine

C13H22BrNS — CID 80534752

IUPAC1-(3-bromothiophen-2-yl)-N-methyloctan-1-amine
SMILESCCCCCCCC(NC)c1sccc1Br
InChIInChI=1S/C13H22BrNS/c1-3-4-5-6-7-8-12(15-2)13-11(14)9-10-16-13/h9-10,12,15H,3-8H2,1-2H3
InChIKeyXRJCEGFQWPFNGV-UHFFFAOYSA-N
MW304.30 g/mol
LogP5.13
Rot. Bonds8

About 1-(3-bromothiophen-2-yl)-N-methyloctan-1-amine

1-(3-bromothiophen-2-yl)-N-methyloctan-1-amine (PubChem CID 80534752) has the molecular formula C13H22BrNS and a molecular weight of 304.30 g/mol. Its IUPAC name is 1-(3-bromothiophen-2-yl)-N-methyloctan-1-amine.

Molecular Properties

Compound Name1-(3-bromothiophen-2-yl)-N-methyloctan-1-amine
PubChem CID80534752
Molecular FormulaC13H22BrNS
Molecular Weight304.30 g/mol
Exact Mass303.07
IUPAC Name1-(3-bromothiophen-2-yl)-N-methyloctan-1-amine
SMILESCCCCCCCC(NC)c1sccc1Br
InChIInChI=1S/C13H22BrNS/c1-3-4-5-6-7-8-12(15-2)13-11(14)9-10-16-13/h9-10,12,15H,3-8H2,1-2H3
InChIKeyXRJCEGFQWPFNGV-UHFFFAOYSA-N
XLogP5.13
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.30
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(3-bromothiophen-2-yl)-N-methyloctan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-bromothiophen-2-yl)-N-ethylundecan-1-amine
CID 115845930
N-methyl-1-(3-methylthiophen-2-yl)octan-1-amine
CID 63502985
N-methyl-1-(3-methylthiophen-2-yl)nonan-1-amine
CID 65448392
1-(3-chlorothiophen-2-yl)-N-methyltridecan-1-amine
CID 115846498
1-(3-bromothiophen-2-yl)-5,5,5-trifluoro-N-methylpentan-1-amine
CID 105023831
1-(3-bromothiophen-2-yl)tridecan-1-amine
CID 115846566
1-(3-ethylthiophen-2-yl)-N-methylhexan-1-amine
CID 115837220
1-(3-bromothiophen-2-yl)-N-methylpent-4-en-1-amine
CID 104987232
1-(3-bromothiophen-2-yl)-N-methyl-3-methylsulfonylpropan-1-amine
CID 115848103
1-(5-bromothiophen-2-yl)-N-methyldodecan-1-amine
CID 65447449
1-(2-bromophenyl)-N-methylhexan-1-amine
CID 62602989
1-(4,5-dibromothiophen-2-yl)-N-methylundecan-1-amine
CID 115845955

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromothiophen-2-yl)-N-methyloctan-1-amine?
The IUPAC name of 1-(3-bromothiophen-2-yl)-N-methyloctan-1-amine (CID 80534752) is 1-(3-bromothiophen-2-yl)-N-methyloctan-1-amine.
What is the SMILES notation for 1-(3-bromothiophen-2-yl)-N-methyloctan-1-amine?
The canonical SMILES for 1-(3-bromothiophen-2-yl)-N-methyloctan-1-amine is CCCCCCCC(NC)c1sccc1Br.
What is the InChIKey of 1-(3-bromothiophen-2-yl)-N-methyloctan-1-amine?
The InChIKey is XRJCEGFQWPFNGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrNS/c1-3-4-5-6-7-8-12(15-2)13-11(14)9-10-16-13/h9-10,12,15H,3-8H2,1-2H3.
What are the key properties of 1-(3-bromothiophen-2-yl)-N-methyloctan-1-amine?
1-(3-bromothiophen-2-yl)-N-methyloctan-1-amine has a molecular weight of 304.30 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromothiophen-2-yl)-N-methyloctan-1-amine is sourced from PubChem (CID 80534752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).