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

C14H20BrNS — CID 107859245

IUPAC1-bromo-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-methylbutan-2-amine
SMILESCC(C)C(CBr)NCC1Cc2ccccc2S1
InChIInChI=1S/C14H20BrNS/c1-10(2)13(8-15)16-9-12-7-11-5-3-4-6-14(11)17-12/h3-6,10,12-13,16H,7-9H2,1-2H3
InChIKeyBAJQVXLKTMALGI-UHFFFAOYSA-N
MW314.29 g/mol
LogP3.71
Rot. Bonds5

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

1-bromo-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-methylbutan-2-amine (PubChem CID 107859245) has the molecular formula C14H20BrNS and a molecular weight of 314.29 g/mol. Its IUPAC name is 1-bromo-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-methylbutan-2-amine.

Molecular Properties

Compound Name1-bromo-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-methylbutan-2-amine
PubChem CID107859245
Molecular FormulaC14H20BrNS
Molecular Weight314.29 g/mol
Exact Mass313.05
IUPAC Name1-bromo-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-methylbutan-2-amine
SMILESCC(C)C(CBr)NCC1Cc2ccccc2S1
InChIInChI=1S/C14H20BrNS/c1-10(2)13(8-15)16-9-12-7-11-5-3-4-6-14(11)17-12/h3-6,10,12-13,16H,7-9H2,1-2H3
InChIKeyBAJQVXLKTMALGI-UHFFFAOYSA-N
XLogP3.71
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-methylbutan-2-amine?
The IUPAC name of 1-bromo-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-methylbutan-2-amine (CID 107859245) is 1-bromo-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-methylbutan-2-amine.
What is the SMILES notation for 1-bromo-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-methylbutan-2-amine?
The canonical SMILES for 1-bromo-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-methylbutan-2-amine is CC(C)C(CBr)NCC1Cc2ccccc2S1.
What is the InChIKey of 1-bromo-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-methylbutan-2-amine?
The InChIKey is BAJQVXLKTMALGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNS/c1-10(2)13(8-15)16-9-12-7-11-5-3-4-6-14(11)17-12/h3-6,10,12-13,16H,7-9H2,1-2H3.
What are the key properties of 1-bromo-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-methylbutan-2-amine?
1-bromo-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-methylbutan-2-amine has a molecular weight of 314.29 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-methylbutan-2-amine is sourced from PubChem (CID 107859245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).