N-(2-bromoethyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pentan-3-amine

C16H24BrNS — CID 80691843

IUPACN-(2-bromoethyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pentan-3-amine
SMILESCCC(CC)N(CCBr)CC1CSc2ccccc21
InChIInChI=1S/C16H24BrNS/c1-3-14(4-2)18(10-9-17)11-13-12-19-16-8-6-5-7-15(13)16/h5-8,13-14H,3-4,9-12H2,1-2H3
InChIKeyLGRRILWGCTVBNK-UHFFFAOYSA-N
MW342.35 g/mol
LogP4.76
Rot. Bonds7

About N-(2-bromoethyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pentan-3-amine

N-(2-bromoethyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pentan-3-amine (PubChem CID 80691843) has the molecular formula C16H24BrNS and a molecular weight of 342.35 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pentan-3-amine.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pentan-3-amine
PubChem CID80691843
Molecular FormulaC16H24BrNS
Molecular Weight342.35 g/mol
Exact Mass341.08
IUPAC NameN-(2-bromoethyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pentan-3-amine
SMILESCCC(CC)N(CCBr)CC1CSc2ccccc21
InChIInChI=1S/C16H24BrNS/c1-3-14(4-2)18(10-9-17)11-13-12-19-16-8-6-5-7-15(13)16/h5-8,13-14H,3-4,9-12H2,1-2H3
InChIKeyLGRRILWGCTVBNK-UHFFFAOYSA-N
XLogP4.76
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 54.76
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-pentan-3-yl-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 80671289
N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-N-(2-methoxyethyl)propan-2-amine
CID 82960217
N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-N-ethyl-1-methoxypropan-2-amine
CID 79315742
N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-N-ethyl-2-fluoroaniline
CID 79315604
2-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-N-methylethanamine
CID 79226851
3-(3-bromo-2-methylpentyl)-2,3-dihydro-1-benzothiophene
CID 79220831
[(3R)-2,3-dihydro-1-benzothiophen-3-yl]methanol
CID 124511720
3-[2-(bromomethyl)-2-methylpentyl]-2,3-dihydro-1-benzothiophene
CID 79226401
N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-N-ethyl-2-methylaniline
CID 79318520
2-[2,3-dihydro-1-benzothiophen-3-ylmethyl(methyl)amino]propanenitrile
CID 79220946
3-[2-(bromomethyl)-3-methylbutyl]-2,3-dihydro-1-benzothiophene
CID 79226883
N-butyl-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)cyclopropanamine
CID 79315230

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pentan-3-amine?
The IUPAC name of N-(2-bromoethyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pentan-3-amine (CID 80691843) is N-(2-bromoethyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pentan-3-amine.
What is the SMILES notation for N-(2-bromoethyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pentan-3-amine?
The canonical SMILES for N-(2-bromoethyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pentan-3-amine is CCC(CC)N(CCBr)CC1CSc2ccccc21.
What is the InChIKey of N-(2-bromoethyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pentan-3-amine?
The InChIKey is LGRRILWGCTVBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNS/c1-3-14(4-2)18(10-9-17)11-13-12-19-16-8-6-5-7-15(13)16/h5-8,13-14H,3-4,9-12H2,1-2H3.
What are the key properties of N-(2-bromoethyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pentan-3-amine?
N-(2-bromoethyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pentan-3-amine has a molecular weight of 342.35 g/mol, XLogP of 4.76, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pentan-3-amine is sourced from PubChem (CID 80691843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).