N-(bromomethyl)-1-benzothiophen-3-amine

C9H8BrNS — CID 115261633

IUPACN-(bromomethyl)-1-benzothiophen-3-amine
SMILESBrCNc1csc2ccccc12
InChIInChI=1S/C9H8BrNS/c10-6-11-8-5-12-9-4-2-1-3-7(8)9/h1-5,11H,6H2
InChIKeySYEBXMBMPVIYTG-UHFFFAOYSA-N
MW242.14 g/mol
LogP3.67
Rot. Bonds2

About N-(bromomethyl)-1-benzothiophen-3-amine

N-(bromomethyl)-1-benzothiophen-3-amine (PubChem CID 115261633) has the molecular formula C9H8BrNS and a molecular weight of 242.14 g/mol. Its IUPAC name is N-(bromomethyl)-1-benzothiophen-3-amine.

Molecular Properties

Compound NameN-(bromomethyl)-1-benzothiophen-3-amine
PubChem CID115261633
Molecular FormulaC9H8BrNS
Molecular Weight242.14 g/mol
Exact Mass240.96
IUPAC NameN-(bromomethyl)-1-benzothiophen-3-amine
SMILESBrCNc1csc2ccccc12
InChIInChI=1S/C9H8BrNS/c10-6-11-8-5-12-9-4-2-1-3-7(8)9/h1-5,11H,6H2
InChIKeySYEBXMBMPVIYTG-UHFFFAOYSA-N
XLogP3.67
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.14
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-3-chloroprop-2-enyl]-1-benzothiophen-3-amine
CID 131233393
3-(1-benzothiophen-3-ylamino)propane-1,2-diol
CID 115121939
N-(2-piperidin-4-ylethyl)-1-benzothiophen-3-amine
CID 115211557
N'-(1-benzothiophen-3-yl)-2-ethylpropane-1,3-diamine
CID 115251280
4-(1-benzothiophen-3-ylamino)-3,3-dimethylbutanoic acid
CID 115220236
3-(1,1-difluoroethyl)-1-benzothiophene;ethane
CID 154677348
[3-[(1-benzothiophen-3-ylamino)methyl]oxetan-3-yl]methanol
CID 115248843
2-(1-benzothiophen-3-ylamino)-3-methylbutan-1-ol
CID 115137355
3-(3-bromo-2,2-dimethylpropyl)-1-benzothiophene
CID 66048185
tert-butyl N-(1-benzothiophen-3-yl)carbamate
CID 13182768
3-(1-benzothiophen-3-ylamino)-2,2-dimethyl-3-oxopropanoic acid
CID 115163961
5-(1-benzothiophen-3-ylamino)-4-hydroxypentanoic acid
CID 115122593

Frequently Asked Questions

What is the IUPAC name of N-(bromomethyl)-1-benzothiophen-3-amine?
The IUPAC name of N-(bromomethyl)-1-benzothiophen-3-amine (CID 115261633) is N-(bromomethyl)-1-benzothiophen-3-amine.
What is the SMILES notation for N-(bromomethyl)-1-benzothiophen-3-amine?
The canonical SMILES for N-(bromomethyl)-1-benzothiophen-3-amine is BrCNc1csc2ccccc12.
What is the InChIKey of N-(bromomethyl)-1-benzothiophen-3-amine?
The InChIKey is SYEBXMBMPVIYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNS/c10-6-11-8-5-12-9-4-2-1-3-7(8)9/h1-5,11H,6H2.
What are the key properties of N-(bromomethyl)-1-benzothiophen-3-amine?
N-(bromomethyl)-1-benzothiophen-3-amine has a molecular weight of 242.14 g/mol, XLogP of 3.67, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(bromomethyl)-1-benzothiophen-3-amine is sourced from PubChem (CID 115261633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).