5-(4-bromo-5-chlorothiophen-2-yl)-N-tert-butylpentan-1-amine

C13H21BrClNS — CID 102838164

IUPAC5-(4-bromo-5-chlorothiophen-2-yl)-N-tert-butylpentan-1-amine
SMILESCC(C)(C)NCCCCCc1cc(Br)c(Cl)s1
InChIInChI=1S/C13H21BrClNS/c1-13(2,3)16-8-6-4-5-7-10-9-11(14)12(15)17-10/h9,16H,4-8H2,1-3H3
InChIKeySNXQWYXQMSJRSU-UHFFFAOYSA-N
MW338.74 g/mol
LogP5.26
Rot. Bonds6

About 5-(4-bromo-5-chlorothiophen-2-yl)-N-tert-butylpentan-1-amine

5-(4-bromo-5-chlorothiophen-2-yl)-N-tert-butylpentan-1-amine (PubChem CID 102838164) has the molecular formula C13H21BrClNS and a molecular weight of 338.74 g/mol. Its IUPAC name is 5-(4-bromo-5-chlorothiophen-2-yl)-N-tert-butylpentan-1-amine.

Molecular Properties

Compound Name5-(4-bromo-5-chlorothiophen-2-yl)-N-tert-butylpentan-1-amine
PubChem CID102838164
Molecular FormulaC13H21BrClNS
Molecular Weight338.74 g/mol
Exact Mass337.03
IUPAC Name5-(4-bromo-5-chlorothiophen-2-yl)-N-tert-butylpentan-1-amine
SMILESCC(C)(C)NCCCCCc1cc(Br)c(Cl)s1
InChIInChI=1S/C13H21BrClNS/c1-13(2,3)16-8-6-4-5-7-10-9-11(14)12(15)17-10/h9,16H,4-8H2,1-3H3
InChIKeySNXQWYXQMSJRSU-UHFFFAOYSA-N
XLogP5.26
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.74
LogP ≤ 55.26
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 5-(4-bromo-5-chlorothiophen-2-yl)-N-tert-butylpentan-1-amine?
The IUPAC name of 5-(4-bromo-5-chlorothiophen-2-yl)-N-tert-butylpentan-1-amine (CID 102838164) is 5-(4-bromo-5-chlorothiophen-2-yl)-N-tert-butylpentan-1-amine.
What is the SMILES notation for 5-(4-bromo-5-chlorothiophen-2-yl)-N-tert-butylpentan-1-amine?
The canonical SMILES for 5-(4-bromo-5-chlorothiophen-2-yl)-N-tert-butylpentan-1-amine is CC(C)(C)NCCCCCc1cc(Br)c(Cl)s1.
What is the InChIKey of 5-(4-bromo-5-chlorothiophen-2-yl)-N-tert-butylpentan-1-amine?
The InChIKey is SNXQWYXQMSJRSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrClNS/c1-13(2,3)16-8-6-4-5-7-10-9-11(14)12(15)17-10/h9,16H,4-8H2,1-3H3.
What are the key properties of 5-(4-bromo-5-chlorothiophen-2-yl)-N-tert-butylpentan-1-amine?
5-(4-bromo-5-chlorothiophen-2-yl)-N-tert-butylpentan-1-amine has a molecular weight of 338.74 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-5-chlorothiophen-2-yl)-N-tert-butylpentan-1-amine is sourced from PubChem (CID 102838164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).