4-(5-bromo-4-chlorothiophen-2-yl)-N-propan-2-ylbutan-1-amine

C11H17BrClNS — CID 80532466

IUPAC4-(5-bromo-4-chlorothiophen-2-yl)-N-propan-2-ylbutan-1-amine
SMILESCC(C)NCCCCc1cc(Cl)c(Br)s1
InChIInChI=1S/C11H17BrClNS/c1-8(2)14-6-4-3-5-9-7-10(13)11(12)15-9/h7-8,14H,3-6H2,1-2H3
InChIKeyFCQSIPBNMCKEDK-UHFFFAOYSA-N
MW310.69 g/mol
LogP4.48
Rot. Bonds6

About 4-(5-bromo-4-chlorothiophen-2-yl)-N-propan-2-ylbutan-1-amine

4-(5-bromo-4-chlorothiophen-2-yl)-N-propan-2-ylbutan-1-amine (PubChem CID 80532466) has the molecular formula C11H17BrClNS and a molecular weight of 310.69 g/mol. Its IUPAC name is 4-(5-bromo-4-chlorothiophen-2-yl)-N-propan-2-ylbutan-1-amine.

Molecular Properties

Compound Name4-(5-bromo-4-chlorothiophen-2-yl)-N-propan-2-ylbutan-1-amine
PubChem CID80532466
Molecular FormulaC11H17BrClNS
Molecular Weight310.69 g/mol
Exact Mass309.00
IUPAC Name4-(5-bromo-4-chlorothiophen-2-yl)-N-propan-2-ylbutan-1-amine
SMILESCC(C)NCCCCc1cc(Cl)c(Br)s1
InChIInChI=1S/C11H17BrClNS/c1-8(2)14-6-4-3-5-9-7-10(13)11(12)15-9/h7-8,14H,3-6H2,1-2H3
InChIKeyFCQSIPBNMCKEDK-UHFFFAOYSA-N
XLogP4.48
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.69
LogP ≤ 54.48
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

4-(5-bromo-4-chlorothiophen-2-yl)-N-(2-methoxyethyl)butan-1-amine
CID 80532664
6-(5-bromothiophen-2-yl)-N-propan-2-ylhexan-1-amine
CID 65306600
5-(5-bromothiophen-2-yl)-N-propan-2-ylpentan-1-amine
CID 65305713
5-(4,5-dibromothiophen-2-yl)-N-methylpentan-1-amine
CID 80534928
5-(5-bromo-4-chlorothiophen-2-yl)-N-ethyl-3,3-dimethylpentan-1-amine
CID 80532626
N-[2-[2-(5-bromo-4-chlorothiophen-2-yl)ethoxy]ethyl]-2-methoxyethanamine
CID 80532540
4-(2-chloro-5-fluorophenyl)-N-propan-2-ylbutan-1-amine
CID 102620448
N-propan-2-yl-4-(2,4,6-trichlorophenoxy)butan-1-amine
CID 62572065
N-propan-2-yl-6-thiophen-2-ylhexan-1-amine
CID 65308474
N-[2-[1-[2-(4-bromo-5-chlorothiophen-2-yl)ethyl]cyclopentyl]ethyl]propan-2-amine
CID 102838187
5-(4-bromo-2,5-dichlorophenoxy)-N-propan-2-ylpentan-1-amine
CID 107661011
4-(3-bromo-5-fluorophenyl)-N-propan-2-ylbutan-1-amine
CID 79709686

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-4-chlorothiophen-2-yl)-N-propan-2-ylbutan-1-amine?
The IUPAC name of 4-(5-bromo-4-chlorothiophen-2-yl)-N-propan-2-ylbutan-1-amine (CID 80532466) is 4-(5-bromo-4-chlorothiophen-2-yl)-N-propan-2-ylbutan-1-amine.
What is the SMILES notation for 4-(5-bromo-4-chlorothiophen-2-yl)-N-propan-2-ylbutan-1-amine?
The canonical SMILES for 4-(5-bromo-4-chlorothiophen-2-yl)-N-propan-2-ylbutan-1-amine is CC(C)NCCCCc1cc(Cl)c(Br)s1.
What is the InChIKey of 4-(5-bromo-4-chlorothiophen-2-yl)-N-propan-2-ylbutan-1-amine?
The InChIKey is FCQSIPBNMCKEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrClNS/c1-8(2)14-6-4-3-5-9-7-10(13)11(12)15-9/h7-8,14H,3-6H2,1-2H3.
What are the key properties of 4-(5-bromo-4-chlorothiophen-2-yl)-N-propan-2-ylbutan-1-amine?
4-(5-bromo-4-chlorothiophen-2-yl)-N-propan-2-ylbutan-1-amine has a molecular weight of 310.69 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-4-chlorothiophen-2-yl)-N-propan-2-ylbutan-1-amine is sourced from PubChem (CID 80532466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).