N-[2-(5-bromo-1-benzothiophen-3-yl)ethyl]propan-1-amine

C13H16BrNS — CID 81048729

IUPACN-[2-(5-bromo-1-benzothiophen-3-yl)ethyl]propan-1-amine
SMILESCCCNCCc1csc2ccc(Br)cc12
InChIInChI=1S/C13H16BrNS/c1-2-6-15-7-5-10-9-16-13-4-3-11(14)8-12(10)13/h3-4,8-9,15H,2,5-7H2,1H3
InChIKeyTYTBLWHQPXWGMM-UHFFFAOYSA-N
MW298.25 g/mol
LogP4.21
Rot. Bonds5

About N-[2-(5-bromo-1-benzothiophen-3-yl)ethyl]propan-1-amine

N-[2-(5-bromo-1-benzothiophen-3-yl)ethyl]propan-1-amine (PubChem CID 81048729) has the molecular formula C13H16BrNS and a molecular weight of 298.25 g/mol. Its IUPAC name is N-[2-(5-bromo-1-benzothiophen-3-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(5-bromo-1-benzothiophen-3-yl)ethyl]propan-1-amine
PubChem CID81048729
Molecular FormulaC13H16BrNS
Molecular Weight298.25 g/mol
Exact Mass297.02
IUPAC NameN-[2-(5-bromo-1-benzothiophen-3-yl)ethyl]propan-1-amine
SMILESCCCNCCc1csc2ccc(Br)cc12
InChIInChI=1S/C13H16BrNS/c1-2-6-15-7-5-10-9-16-13-4-3-11(14)8-12(10)13/h3-4,8-9,15H,2,5-7H2,1H3
InChIKeyTYTBLWHQPXWGMM-UHFFFAOYSA-N
XLogP4.21
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 54.21
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

N-[2-(5-bromo-1-benzothiophen-3-yl)ethyl]-2-methylpropan-2-amine
CID 81049656
5-bromo-3-ethyl-1-benzothiophene
CID 11708535
N-[2-(5,6-dimethyl-1-benzothiophen-3-yl)ethyl]propan-1-amine
CID 81047466
N-[2-(5-bromo-1-benzothiophen-3-yl)ethyl]-2,2,2-trifluoroacetamide
CID 11725534
(5-bromo-1-benzothiophen-3-yl)methyl-diethylazanium
CID 6947550
(5-bromo-1-benzothiophen-3-yl)methyl-(2-hydroxyethyl)-methylazanium
CID 6947090
5-bromo-3-prop-2-enyl-1-benzothiophene
CID 154710400
(5-bromo-1-benzothiophen-3-yl)methyl-ethyl-(2-hydroxyethyl)azanium
CID 6947057
5-bromo-3-[(sulfinoamino)methyl]-1-benzothiophene
CID 68984698
N-[(5-bromo-3-methyl-1-benzothiophen-2-yl)methyl]propan-1-amine
CID 81049120
N-(1-benzothiophen-3-ylmethyl)propan-1-amine
CID 46785290
3-(5-bromo-1-benzothiophen-3-yl)-2-methylpropanoic acid
CID 117120735

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-bromo-1-benzothiophen-3-yl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(5-bromo-1-benzothiophen-3-yl)ethyl]propan-1-amine (CID 81048729) is N-[2-(5-bromo-1-benzothiophen-3-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(5-bromo-1-benzothiophen-3-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(5-bromo-1-benzothiophen-3-yl)ethyl]propan-1-amine is CCCNCCc1csc2ccc(Br)cc12.
What is the InChIKey of N-[2-(5-bromo-1-benzothiophen-3-yl)ethyl]propan-1-amine?
The InChIKey is TYTBLWHQPXWGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNS/c1-2-6-15-7-5-10-9-16-13-4-3-11(14)8-12(10)13/h3-4,8-9,15H,2,5-7H2,1H3.
What are the key properties of N-[2-(5-bromo-1-benzothiophen-3-yl)ethyl]propan-1-amine?
N-[2-(5-bromo-1-benzothiophen-3-yl)ethyl]propan-1-amine has a molecular weight of 298.25 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-bromo-1-benzothiophen-3-yl)ethyl]propan-1-amine is sourced from PubChem (CID 81048729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).