2-bromo-N-(2-cyclopentyloxyethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C15H22BrNOS — CID 82690126

IUPAC2-bromo-N-(2-cyclopentyloxyethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESBrc1cc2c(s1)CCCC2NCCOC1CCCC1
InChIInChI=1S/C15H22BrNOS/c16-15-10-12-13(6-3-7-14(12)19-15)17-8-9-18-11-4-1-2-5-11/h10-11,13,17H,1-9H2
InChIKeyRAECVIPUYJXDKZ-UHFFFAOYSA-N
MW344.32 g/mol
LogP4.44
Rot. Bonds5

About 2-bromo-N-(2-cyclopentyloxyethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

2-bromo-N-(2-cyclopentyloxyethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 82690126) has the molecular formula C15H22BrNOS and a molecular weight of 344.32 g/mol. Its IUPAC name is 2-bromo-N-(2-cyclopentyloxyethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound Name2-bromo-N-(2-cyclopentyloxyethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID82690126
Molecular FormulaC15H22BrNOS
Molecular Weight344.32 g/mol
Exact Mass343.06
IUPAC Name2-bromo-N-(2-cyclopentyloxyethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESBrc1cc2c(s1)CCCC2NCCOC1CCCC1
InChIInChI=1S/C15H22BrNOS/c16-15-10-12-13(6-3-7-14(12)19-15)17-8-9-18-11-4-1-2-5-11/h10-11,13,17H,1-9H2
InChIKeyRAECVIPUYJXDKZ-UHFFFAOYSA-N
XLogP4.44
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2-cyclopentyloxyethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of 2-bromo-N-(2-cyclopentyloxyethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 82690126) is 2-bromo-N-(2-cyclopentyloxyethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for 2-bromo-N-(2-cyclopentyloxyethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for 2-bromo-N-(2-cyclopentyloxyethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is Brc1cc2c(s1)CCCC2NCCOC1CCCC1.
What is the InChIKey of 2-bromo-N-(2-cyclopentyloxyethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is RAECVIPUYJXDKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNOS/c16-15-10-12-13(6-3-7-14(12)19-15)17-8-9-18-11-4-1-2-5-11/h10-11,13,17H,1-9H2.
What are the key properties of 2-bromo-N-(2-cyclopentyloxyethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
2-bromo-N-(2-cyclopentyloxyethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 344.32 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2-cyclopentyloxyethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 82690126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).