N-(1-benzothiophen-3-ylmethyl)-N-(2-bromoethyl)butan-1-amine

C15H20BrNS — CID 80673329

IUPACN-(1-benzothiophen-3-ylmethyl)-N-(2-bromoethyl)butan-1-amine
SMILESCCCCN(CCBr)Cc1csc2ccccc12
InChIInChI=1S/C15H20BrNS/c1-2-3-9-17(10-8-16)11-13-12-18-15-7-5-4-6-14(13)15/h4-7,12H,2-3,8-11H2,1H3
InChIKeyFNYSBSZXLNKYSH-UHFFFAOYSA-N
MW326.30 g/mol
LogP4.90
Rot. Bonds7

About N-(1-benzothiophen-3-ylmethyl)-N-(2-bromoethyl)butan-1-amine

N-(1-benzothiophen-3-ylmethyl)-N-(2-bromoethyl)butan-1-amine (PubChem CID 80673329) has the molecular formula C15H20BrNS and a molecular weight of 326.30 g/mol. Its IUPAC name is N-(1-benzothiophen-3-ylmethyl)-N-(2-bromoethyl)butan-1-amine.

Molecular Properties

Compound NameN-(1-benzothiophen-3-ylmethyl)-N-(2-bromoethyl)butan-1-amine
PubChem CID80673329
Molecular FormulaC15H20BrNS
Molecular Weight326.30 g/mol
Exact Mass325.05
IUPAC NameN-(1-benzothiophen-3-ylmethyl)-N-(2-bromoethyl)butan-1-amine
SMILESCCCCN(CCBr)Cc1csc2ccccc12
InChIInChI=1S/C15H20BrNS/c1-2-3-9-17(10-8-16)11-13-12-18-15-7-5-4-6-14(13)15/h4-7,12H,2-3,8-11H2,1H3
InChIKeyFNYSBSZXLNKYSH-UHFFFAOYSA-N
XLogP4.90
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(2-bromoethyl)-N-[(2-bromophenyl)methyl]butan-1-amine
CID 80672295
2-[1-benzothiophen-3-ylmethyl(propyl)amino]ethanethioamide
CID 63742819
3-[1-benzothiophen-3-ylmethyl(ethyl)amino]propanenitrile
CID 63744842
2-[[1-benzothiophen-3-ylmethyl(ethyl)amino]methyl]aniline
CID 63737220
methyl 3-[1-benzothiophen-3-ylmethyl(ethyl)amino]propanoate
CID 62111485
[1-benzothiophen-3-ylmethyl(methyl)amino]methanol
CID 115229231
ethane;3-ethyl-1-benzothiophene;bis(3-methyl-1-benzothiophene)
CID 142901816
N-benzyl-N-(2-bromoethyl)pentan-1-amine
CID 80679687
2-[1-benzothiophen-3-ylmethyl(pentan-3-yl)amino]ethanol
CID 63738491
3-ethyl-1-benzothiophene;[methyl(sulfamoyl)amino]methane;3-[[methyl(sulfamoyl)amino]methyl]-1-benzothiophene
CID 159615133
3-(4-bromoheptyl)-1-benzothiophene
CID 64507607
3-[1-benzothiophen-3-ylmethyl(methyl)amino]propanoic acid;hydrochloride
CID 172907533

Frequently Asked Questions

What is the IUPAC name of N-(1-benzothiophen-3-ylmethyl)-N-(2-bromoethyl)butan-1-amine?
The IUPAC name of N-(1-benzothiophen-3-ylmethyl)-N-(2-bromoethyl)butan-1-amine (CID 80673329) is N-(1-benzothiophen-3-ylmethyl)-N-(2-bromoethyl)butan-1-amine.
What is the SMILES notation for N-(1-benzothiophen-3-ylmethyl)-N-(2-bromoethyl)butan-1-amine?
The canonical SMILES for N-(1-benzothiophen-3-ylmethyl)-N-(2-bromoethyl)butan-1-amine is CCCCN(CCBr)Cc1csc2ccccc12.
What is the InChIKey of N-(1-benzothiophen-3-ylmethyl)-N-(2-bromoethyl)butan-1-amine?
The InChIKey is FNYSBSZXLNKYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNS/c1-2-3-9-17(10-8-16)11-13-12-18-15-7-5-4-6-14(13)15/h4-7,12H,2-3,8-11H2,1H3.
What are the key properties of N-(1-benzothiophen-3-ylmethyl)-N-(2-bromoethyl)butan-1-amine?
N-(1-benzothiophen-3-ylmethyl)-N-(2-bromoethyl)butan-1-amine has a molecular weight of 326.30 g/mol, XLogP of 4.90, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzothiophen-3-ylmethyl)-N-(2-bromoethyl)butan-1-amine is sourced from PubChem (CID 80673329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).