5-(7-bromo-1-benzothiophen-3-yl)-N-tert-butylpentan-1-amine

C17H24BrNS — CID 81148210

IUPAC5-(7-bromo-1-benzothiophen-3-yl)-N-tert-butylpentan-1-amine
SMILESCC(C)(C)NCCCCCc1csc2c(Br)cccc12
InChIInChI=1S/C17H24BrNS/c1-17(2,3)19-11-6-4-5-8-13-12-20-16-14(13)9-7-10-15(16)18/h7,9-10,12,19H,4-6,8,11H2,1-3H3
InChIKeyOSIYMRWVFIHYIQ-UHFFFAOYSA-N
MW354.36 g/mol
LogP5.76
Rot. Bonds6

About 5-(7-bromo-1-benzothiophen-3-yl)-N-tert-butylpentan-1-amine

5-(7-bromo-1-benzothiophen-3-yl)-N-tert-butylpentan-1-amine (PubChem CID 81148210) has the molecular formula C17H24BrNS and a molecular weight of 354.36 g/mol. Its IUPAC name is 5-(7-bromo-1-benzothiophen-3-yl)-N-tert-butylpentan-1-amine.

Molecular Properties

Compound Name5-(7-bromo-1-benzothiophen-3-yl)-N-tert-butylpentan-1-amine
PubChem CID81148210
Molecular FormulaC17H24BrNS
Molecular Weight354.36 g/mol
Exact Mass353.08
IUPAC Name5-(7-bromo-1-benzothiophen-3-yl)-N-tert-butylpentan-1-amine
SMILESCC(C)(C)NCCCCCc1csc2c(Br)cccc12
InChIInChI=1S/C17H24BrNS/c1-17(2,3)19-11-6-4-5-8-13-12-20-16-14(13)9-7-10-15(16)18/h7,9-10,12,19H,4-6,8,11H2,1-3H3
InChIKeyOSIYMRWVFIHYIQ-UHFFFAOYSA-N
XLogP5.76
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.36
LogP ≤ 55.76
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-(7-bromo-1-benzothiophen-3-yl)-N-tert-butylpentan-1-amine?
The IUPAC name of 5-(7-bromo-1-benzothiophen-3-yl)-N-tert-butylpentan-1-amine (CID 81148210) is 5-(7-bromo-1-benzothiophen-3-yl)-N-tert-butylpentan-1-amine.
What is the SMILES notation for 5-(7-bromo-1-benzothiophen-3-yl)-N-tert-butylpentan-1-amine?
The canonical SMILES for 5-(7-bromo-1-benzothiophen-3-yl)-N-tert-butylpentan-1-amine is CC(C)(C)NCCCCCc1csc2c(Br)cccc12.
What is the InChIKey of 5-(7-bromo-1-benzothiophen-3-yl)-N-tert-butylpentan-1-amine?
The InChIKey is OSIYMRWVFIHYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNS/c1-17(2,3)19-11-6-4-5-8-13-12-20-16-14(13)9-7-10-15(16)18/h7,9-10,12,19H,4-6,8,11H2,1-3H3.
What are the key properties of 5-(7-bromo-1-benzothiophen-3-yl)-N-tert-butylpentan-1-amine?
5-(7-bromo-1-benzothiophen-3-yl)-N-tert-butylpentan-1-amine has a molecular weight of 354.36 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-bromo-1-benzothiophen-3-yl)-N-tert-butylpentan-1-amine is sourced from PubChem (CID 81148210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).