2-(bromomethyl)-7-methyl-1-benzothiophen-4-amine

C10H10BrNS — CID 131075929

IUPAC2-(bromomethyl)-7-methyl-1-benzothiophen-4-amine
SMILESCc1ccc(N)c2cc(CBr)sc12
InChIInChI=1S/C10H10BrNS/c1-6-2-3-9(12)8-4-7(5-11)13-10(6)8/h2-4H,5,12H2,1H3
InChIKeyNYPGQCFHSHYDKG-UHFFFAOYSA-N
MW256.17 g/mol
LogP3.69
Rot. Bonds1

About 2-(bromomethyl)-7-methyl-1-benzothiophen-4-amine

2-(bromomethyl)-7-methyl-1-benzothiophen-4-amine (PubChem CID 131075929) has the molecular formula C10H10BrNS and a molecular weight of 256.17 g/mol. Its IUPAC name is 2-(bromomethyl)-7-methyl-1-benzothiophen-4-amine.

Molecular Properties

Compound Name2-(bromomethyl)-7-methyl-1-benzothiophen-4-amine
PubChem CID131075929
Molecular FormulaC10H10BrNS
Molecular Weight256.17 g/mol
Exact Mass254.97
IUPAC Name2-(bromomethyl)-7-methyl-1-benzothiophen-4-amine
SMILESCc1ccc(N)c2cc(CBr)sc12
InChIInChI=1S/C10H10BrNS/c1-6-2-3-9(12)8-4-7(5-11)13-10(6)8/h2-4H,5,12H2,1H3
InChIKeyNYPGQCFHSHYDKG-UHFFFAOYSA-N
XLogP3.69
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.17
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-7-methyl-1-benzothiophen-4-amine?
The IUPAC name of 2-(bromomethyl)-7-methyl-1-benzothiophen-4-amine (CID 131075929) is 2-(bromomethyl)-7-methyl-1-benzothiophen-4-amine.
What is the SMILES notation for 2-(bromomethyl)-7-methyl-1-benzothiophen-4-amine?
The canonical SMILES for 2-(bromomethyl)-7-methyl-1-benzothiophen-4-amine is Cc1ccc(N)c2cc(CBr)sc12.
What is the InChIKey of 2-(bromomethyl)-7-methyl-1-benzothiophen-4-amine?
The InChIKey is NYPGQCFHSHYDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNS/c1-6-2-3-9(12)8-4-7(5-11)13-10(6)8/h2-4H,5,12H2,1H3.
What are the key properties of 2-(bromomethyl)-7-methyl-1-benzothiophen-4-amine?
2-(bromomethyl)-7-methyl-1-benzothiophen-4-amine has a molecular weight of 256.17 g/mol, XLogP of 3.69, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-7-methyl-1-benzothiophen-4-amine is sourced from PubChem (CID 131075929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).