2-bromo-N-[(3-methylcyclopentyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C15H22BrNS — CID 107411876

IUPAC2-bromo-N-[(3-methylcyclopentyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCC1CCC(CNC2CCCc3sc(Br)cc32)C1
InChIInChI=1S/C15H22BrNS/c1-10-5-6-11(7-10)9-17-13-3-2-4-14-12(13)8-15(16)18-14/h8,10-11,13,17H,2-7,9H2,1H3
InChIKeySIFMGXQYALLXQR-UHFFFAOYSA-N
MW328.32 g/mol
LogP4.91
Rot. Bonds3

About 2-bromo-N-[(3-methylcyclopentyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

2-bromo-N-[(3-methylcyclopentyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 107411876) has the molecular formula C15H22BrNS and a molecular weight of 328.32 g/mol. Its IUPAC name is 2-bromo-N-[(3-methylcyclopentyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound Name2-bromo-N-[(3-methylcyclopentyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID107411876
Molecular FormulaC15H22BrNS
Molecular Weight328.32 g/mol
Exact Mass327.07
IUPAC Name2-bromo-N-[(3-methylcyclopentyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCC1CCC(CNC2CCCc3sc(Br)cc32)C1
InChIInChI=1S/C15H22BrNS/c1-10-5-6-11(7-10)9-17-13-3-2-4-14-12(13)8-15(16)18-14/h8,10-11,13,17H,2-7,9H2,1H3
InChIKeySIFMGXQYALLXQR-UHFFFAOYSA-N
XLogP4.91
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(3-methylcyclopentyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of 2-bromo-N-[(3-methylcyclopentyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 107411876) is 2-bromo-N-[(3-methylcyclopentyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for 2-bromo-N-[(3-methylcyclopentyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for 2-bromo-N-[(3-methylcyclopentyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is CC1CCC(CNC2CCCc3sc(Br)cc32)C1.
What is the InChIKey of 2-bromo-N-[(3-methylcyclopentyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is SIFMGXQYALLXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNS/c1-10-5-6-11(7-10)9-17-13-3-2-4-14-12(13)8-15(16)18-14/h8,10-11,13,17H,2-7,9H2,1H3.
What are the key properties of 2-bromo-N-[(3-methylcyclopentyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
2-bromo-N-[(3-methylcyclopentyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 328.32 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(3-methylcyclopentyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 107411876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).