1-(5-bromothiophen-2-yl)-N-cycloheptylethane-1,2-diamine

C₁₃H₂₁BrN₂S — CID 65380337

About 1-(5-bromothiophen-2-yl)-N-cycloheptylethane-1,2-diamine

1-(5-bromothiophen-2-yl)-N-cycloheptylethane-1,2-diamine (PubChem CID 65380337) has the molecular formula C₁₃H₂₁BrN₂S and a molecular weight of 317.30 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)-N-cycloheptylethane-1,2-diamine.

Molecular Properties

• Compound Name: 1-(5-bromothiophen-2-yl)-N-cycloheptylethane-1,2-diamine
• PubChem CID: 65380337
• Molecular Formula: C₁₃H₂₁BrN₂S
• Molecular Weight: 317.30 g/mol
• Exact Mass: 316.06
• IUPAC Name: 1-(5-bromothiophen-2-yl)-N-cycloheptylethane-1,2-diamine
• SMILES: NCC(NC1CCCCCC1)c1ccc(Br)s1
• InChI: InChI=1S/C13H21BrN2S/c14-13-8-7-12(17-13)11(9-15)16-10-5-3-1-2-4-6-10/h7-8,10-11,16H,1-6,9,15H2
• InChIKey: BQOUNSUARLZGAH-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 38.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	317.30
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)-N-cycloheptylethane-1,2-diamine?

The IUPAC name of 1-(5-bromothiophen-2-yl)-N-cycloheptylethane-1,2-diamine (CID 65380337) is 1-(5-bromothiophen-2-yl)-N-cycloheptylethane-1,2-diamine.

What is the SMILES notation for 1-(5-bromothiophen-2-yl)-N-cycloheptylethane-1,2-diamine?

The canonical SMILES for 1-(5-bromothiophen-2-yl)-N-cycloheptylethane-1,2-diamine is NCC(NC1CCCCCC1)c1ccc(Br)s1.

What is the InChIKey of 1-(5-bromothiophen-2-yl)-N-cycloheptylethane-1,2-diamine?

The InChIKey is BQOUNSUARLZGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2S/c14-13-8-7-12(17-13)11(9-15)16-10-5-3-1-2-4-6-10/h7-8,10-11,16H,1-6,9,15H2.

What are the key properties of 1-(5-bromothiophen-2-yl)-N-cycloheptylethane-1,2-diamine?

1-(5-bromothiophen-2-yl)-N-cycloheptylethane-1,2-diamine has a molecular weight of 317.30 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-bromothiophen-2-yl)-N-cycloheptylethane-1,2-diamine is sourced from PubChem (CID 65380337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 65380337 — identifiers, structure, computed properties (public domain)

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