4-bromo-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)butan-2-amine

C13H18BrNS — CID 83188006

IUPAC4-bromo-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)butan-2-amine
SMILESCC(CCBr)NCC1Cc2ccccc2S1
InChIInChI=1S/C13H18BrNS/c1-10(6-7-14)15-9-12-8-11-4-2-3-5-13(11)16-12/h2-5,10,12,15H,6-9H2,1H3
InChIKeyBGXOUCXGMLXIPE-UHFFFAOYSA-N
MW300.27 g/mol
LogP3.47
Rot. Bonds5

About 4-bromo-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)butan-2-amine

4-bromo-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)butan-2-amine (PubChem CID 83188006) has the molecular formula C13H18BrNS and a molecular weight of 300.27 g/mol. Its IUPAC name is 4-bromo-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)butan-2-amine.

Molecular Properties

Compound Name4-bromo-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)butan-2-amine
PubChem CID83188006
Molecular FormulaC13H18BrNS
Molecular Weight300.27 g/mol
Exact Mass299.03
IUPAC Name4-bromo-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)butan-2-amine
SMILESCC(CCBr)NCC1Cc2ccccc2S1
InChIInChI=1S/C13H18BrNS/c1-10(6-7-14)15-9-12-8-11-4-2-3-5-13(11)16-12/h2-5,10,12,15H,6-9H2,1H3
InChIKeyBGXOUCXGMLXIPE-UHFFFAOYSA-N
XLogP3.47
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)hexan-2-amine
CID 79223008
(2S)-2-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)propane-1,2-diamine
CID 104867546
1-chloro-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)propan-2-amine
CID 79224418
N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-methylsulfinylbutan-2-amine
CID 113493468
1-bromo-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-methylbutan-2-amine
CID 107859245
N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-1-methoxypropan-2-amine
CID 79213714
(1R)-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-1-(2-methylphenyl)ethanamine
CID 81374444
N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-1-iodo-3-methylbutan-2-amine
CID 107859499
N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-1-(4-methylphenyl)ethanamine
CID 79222243
2-(2,3-dihydro-1-benzothiophen-2-ylmethylamino)propanamide
CID 79214050
(1R)-1-(4-chlorophenyl)-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)ethanamine
CID 81353201
1-(2,3-dihydro-1-benzothiophen-2-yl)-N-(2-methylpropoxy)methanamine
CID 82715413

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)butan-2-amine?
The IUPAC name of 4-bromo-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)butan-2-amine (CID 83188006) is 4-bromo-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)butan-2-amine.
What is the SMILES notation for 4-bromo-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)butan-2-amine?
The canonical SMILES for 4-bromo-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)butan-2-amine is CC(CCBr)NCC1Cc2ccccc2S1.
What is the InChIKey of 4-bromo-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)butan-2-amine?
The InChIKey is BGXOUCXGMLXIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNS/c1-10(6-7-14)15-9-12-8-11-4-2-3-5-13(11)16-12/h2-5,10,12,15H,6-9H2,1H3.
What are the key properties of 4-bromo-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)butan-2-amine?
4-bromo-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)butan-2-amine has a molecular weight of 300.27 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)butan-2-amine is sourced from PubChem (CID 83188006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).