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

C13H21BrN2S — CID 65380337

IUPAC1-(5-bromothiophen-2-yl)-N-cycloheptylethane-1,2-diamine
SMILESNCC(NC1CCCCCC1)c1ccc(Br)s1
InChIInChI=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
InChIKeyBQOUNSUARLZGAH-UHFFFAOYSA-N
MW317.30 g/mol
LogP3.82
Rot. Bonds4

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 Name1-(5-bromothiophen-2-yl)-N-cycloheptylethane-1,2-diamine
PubChem CID65380337
Molecular FormulaC13H21BrN2S
Molecular Weight317.30 g/mol
Exact Mass316.06
IUPAC Name1-(5-bromothiophen-2-yl)-N-cycloheptylethane-1,2-diamine
SMILESNCC(NC1CCCCCC1)c1ccc(Br)s1
InChIInChI=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
InChIKeyBQOUNSUARLZGAH-UHFFFAOYSA-N
XLogP3.82
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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).