3-(5-bromo-2-methylthiophen-3-yl)-3-methyl-N-(2-methylpropyl)butan-1-amine

C14H24BrNS — CID 79830232

IUPAC3-(5-bromo-2-methylthiophen-3-yl)-3-methyl-N-(2-methylpropyl)butan-1-amine
SMILESCc1sc(Br)cc1C(C)(C)CCNCC(C)C
InChIInChI=1S/C14H24BrNS/c1-10(2)9-16-7-6-14(4,5)12-8-13(15)17-11(12)3/h8,10,16H,6-7,9H2,1-5H3
InChIKeyGYZANRISVCFFMN-UHFFFAOYSA-N
MW318.32 g/mol
LogP4.73
Rot. Bonds6

About 3-(5-bromo-2-methylthiophen-3-yl)-3-methyl-N-(2-methylpropyl)butan-1-amine

3-(5-bromo-2-methylthiophen-3-yl)-3-methyl-N-(2-methylpropyl)butan-1-amine (PubChem CID 79830232) has the molecular formula C14H24BrNS and a molecular weight of 318.32 g/mol. Its IUPAC name is 3-(5-bromo-2-methylthiophen-3-yl)-3-methyl-N-(2-methylpropyl)butan-1-amine.

Molecular Properties

Compound Name3-(5-bromo-2-methylthiophen-3-yl)-3-methyl-N-(2-methylpropyl)butan-1-amine
PubChem CID79830232
Molecular FormulaC14H24BrNS
Molecular Weight318.32 g/mol
Exact Mass317.08
IUPAC Name3-(5-bromo-2-methylthiophen-3-yl)-3-methyl-N-(2-methylpropyl)butan-1-amine
SMILESCc1sc(Br)cc1C(C)(C)CCNCC(C)C
InChIInChI=1S/C14H24BrNS/c1-10(2)9-16-7-6-14(4,5)12-8-13(15)17-11(12)3/h8,10,16H,6-7,9H2,1-5H3
InChIKeyGYZANRISVCFFMN-UHFFFAOYSA-N
XLogP4.73
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 54.73
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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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-methylthiophen-3-yl)-3-methyl-N-(2-methylpropyl)butan-1-amine?
The IUPAC name of 3-(5-bromo-2-methylthiophen-3-yl)-3-methyl-N-(2-methylpropyl)butan-1-amine (CID 79830232) is 3-(5-bromo-2-methylthiophen-3-yl)-3-methyl-N-(2-methylpropyl)butan-1-amine.
What is the SMILES notation for 3-(5-bromo-2-methylthiophen-3-yl)-3-methyl-N-(2-methylpropyl)butan-1-amine?
The canonical SMILES for 3-(5-bromo-2-methylthiophen-3-yl)-3-methyl-N-(2-methylpropyl)butan-1-amine is Cc1sc(Br)cc1C(C)(C)CCNCC(C)C.
What is the InChIKey of 3-(5-bromo-2-methylthiophen-3-yl)-3-methyl-N-(2-methylpropyl)butan-1-amine?
The InChIKey is GYZANRISVCFFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24BrNS/c1-10(2)9-16-7-6-14(4,5)12-8-13(15)17-11(12)3/h8,10,16H,6-7,9H2,1-5H3.
What are the key properties of 3-(5-bromo-2-methylthiophen-3-yl)-3-methyl-N-(2-methylpropyl)butan-1-amine?
3-(5-bromo-2-methylthiophen-3-yl)-3-methyl-N-(2-methylpropyl)butan-1-amine has a molecular weight of 318.32 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-methylthiophen-3-yl)-3-methyl-N-(2-methylpropyl)butan-1-amine is sourced from PubChem (CID 79830232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).