1-(5-bromo-4-chlorothiophen-2-yl)-1-cyclooctyl-N-methylmethanamine

C14H21BrClNS — CID 80531200

IUPAC1-(5-bromo-4-chlorothiophen-2-yl)-1-cyclooctyl-N-methylmethanamine
SMILESCNC(c1cc(Cl)c(Br)s1)C1CCCCCCC1
InChIInChI=1S/C14H21BrClNS/c1-17-13(12-9-11(16)14(15)18-12)10-7-5-3-2-4-6-8-10/h9-10,13,17H,2-8H2,1H3
InChIKeyLDBSEKXQXNYRBD-UHFFFAOYSA-N
MW350.75 g/mol
LogP5.78
Rot. Bonds3

About 1-(5-bromo-4-chlorothiophen-2-yl)-1-cyclooctyl-N-methylmethanamine

1-(5-bromo-4-chlorothiophen-2-yl)-1-cyclooctyl-N-methylmethanamine (PubChem CID 80531200) has the molecular formula C14H21BrClNS and a molecular weight of 350.75 g/mol. Its IUPAC name is 1-(5-bromo-4-chlorothiophen-2-yl)-1-cyclooctyl-N-methylmethanamine.

Molecular Properties

Compound Name1-(5-bromo-4-chlorothiophen-2-yl)-1-cyclooctyl-N-methylmethanamine
PubChem CID80531200
Molecular FormulaC14H21BrClNS
Molecular Weight350.75 g/mol
Exact Mass349.03
IUPAC Name1-(5-bromo-4-chlorothiophen-2-yl)-1-cyclooctyl-N-methylmethanamine
SMILESCNC(c1cc(Cl)c(Br)s1)C1CCCCCCC1
InChIInChI=1S/C14H21BrClNS/c1-17-13(12-9-11(16)14(15)18-12)10-7-5-3-2-4-6-8-10/h9-10,13,17H,2-8H2,1H3
InChIKeyLDBSEKXQXNYRBD-UHFFFAOYSA-N
XLogP5.78
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.75
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-4-chlorothiophen-2-yl)-1-cyclooctyl-N-methylmethanamine?
The IUPAC name of 1-(5-bromo-4-chlorothiophen-2-yl)-1-cyclooctyl-N-methylmethanamine (CID 80531200) is 1-(5-bromo-4-chlorothiophen-2-yl)-1-cyclooctyl-N-methylmethanamine.
What is the SMILES notation for 1-(5-bromo-4-chlorothiophen-2-yl)-1-cyclooctyl-N-methylmethanamine?
The canonical SMILES for 1-(5-bromo-4-chlorothiophen-2-yl)-1-cyclooctyl-N-methylmethanamine is CNC(c1cc(Cl)c(Br)s1)C1CCCCCCC1.
What is the InChIKey of 1-(5-bromo-4-chlorothiophen-2-yl)-1-cyclooctyl-N-methylmethanamine?
The InChIKey is LDBSEKXQXNYRBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrClNS/c1-17-13(12-9-11(16)14(15)18-12)10-7-5-3-2-4-6-8-10/h9-10,13,17H,2-8H2,1H3.
What are the key properties of 1-(5-bromo-4-chlorothiophen-2-yl)-1-cyclooctyl-N-methylmethanamine?
1-(5-bromo-4-chlorothiophen-2-yl)-1-cyclooctyl-N-methylmethanamine has a molecular weight of 350.75 g/mol, XLogP of 5.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-4-chlorothiophen-2-yl)-1-cyclooctyl-N-methylmethanamine is sourced from PubChem (CID 80531200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).