2-[(5-bromothiophen-2-yl)methyl]-N-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine

C16H21BrN2S — CID 83212334

IUPAC2-[(5-bromothiophen-2-yl)methyl]-N-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine
SMILESCCNC1CCCCc2cn(Cc3ccc(Br)s3)cc21
InChIInChI=1S/C16H21BrN2S/c1-2-18-15-6-4-3-5-12-9-19(11-14(12)15)10-13-7-8-16(17)20-13/h7-9,11,15,18H,2-6,10H2,1H3
InChIKeyHTTLDOMUJJLIDF-UHFFFAOYSA-N
MW353.33 g/mol
LogP4.74
Rot. Bonds4

About 2-[(5-bromothiophen-2-yl)methyl]-N-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine

2-[(5-bromothiophen-2-yl)methyl]-N-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine (PubChem CID 83212334) has the molecular formula C16H21BrN2S and a molecular weight of 353.33 g/mol. Its IUPAC name is 2-[(5-bromothiophen-2-yl)methyl]-N-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine.

Molecular Properties

Compound Name2-[(5-bromothiophen-2-yl)methyl]-N-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine
PubChem CID83212334
Molecular FormulaC16H21BrN2S
Molecular Weight353.33 g/mol
Exact Mass352.06
IUPAC Name2-[(5-bromothiophen-2-yl)methyl]-N-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine
SMILESCCNC1CCCCc2cn(Cc3ccc(Br)s3)cc21
InChIInChI=1S/C16H21BrN2S/c1-2-18-15-6-4-3-5-12-9-19(11-14(12)15)10-13-7-8-16(17)20-13/h7-9,11,15,18H,2-6,10H2,1H3
InChIKeyHTTLDOMUJJLIDF-UHFFFAOYSA-N
XLogP4.74
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromothiophen-2-yl)methyl]-N-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine?
The IUPAC name of 2-[(5-bromothiophen-2-yl)methyl]-N-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine (CID 83212334) is 2-[(5-bromothiophen-2-yl)methyl]-N-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine.
What is the SMILES notation for 2-[(5-bromothiophen-2-yl)methyl]-N-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine?
The canonical SMILES for 2-[(5-bromothiophen-2-yl)methyl]-N-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine is CCNC1CCCCc2cn(Cc3ccc(Br)s3)cc21.
What is the InChIKey of 2-[(5-bromothiophen-2-yl)methyl]-N-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine?
The InChIKey is HTTLDOMUJJLIDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2S/c1-2-18-15-6-4-3-5-12-9-19(11-14(12)15)10-13-7-8-16(17)20-13/h7-9,11,15,18H,2-6,10H2,1H3.
What are the key properties of 2-[(5-bromothiophen-2-yl)methyl]-N-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine?
2-[(5-bromothiophen-2-yl)methyl]-N-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine has a molecular weight of 353.33 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromothiophen-2-yl)methyl]-N-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine is sourced from PubChem (CID 83212334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).