1-[(3-bromothiophen-2-yl)methyl]-2-ethylazepane

C13H20BrNS — CID 104691377

IUPAC1-[(3-bromothiophen-2-yl)methyl]-2-ethylazepane
SMILESCCC1CCCCCN1Cc1sccc1Br
InChIInChI=1S/C13H20BrNS/c1-2-11-6-4-3-5-8-15(11)10-13-12(14)7-9-16-13/h7,9,11H,2-6,8,10H2,1H3
InChIKeySHCYNBBGFVRYJS-UHFFFAOYSA-N
MW302.28 g/mol
LogP4.67
Rot. Bonds3

About 1-[(3-bromothiophen-2-yl)methyl]-2-ethylazepane

1-[(3-bromothiophen-2-yl)methyl]-2-ethylazepane (PubChem CID 104691377) has the molecular formula C13H20BrNS and a molecular weight of 302.28 g/mol. Its IUPAC name is 1-[(3-bromothiophen-2-yl)methyl]-2-ethylazepane.

Molecular Properties

Compound Name1-[(3-bromothiophen-2-yl)methyl]-2-ethylazepane
PubChem CID104691377
Molecular FormulaC13H20BrNS
Molecular Weight302.28 g/mol
Exact Mass301.05
IUPAC Name1-[(3-bromothiophen-2-yl)methyl]-2-ethylazepane
SMILESCCC1CCCCCN1Cc1sccc1Br
InChIInChI=1S/C13H20BrNS/c1-2-11-6-4-3-5-8-15(11)10-13-12(14)7-9-16-13/h7,9,11H,2-6,8,10H2,1H3
InChIKeySHCYNBBGFVRYJS-UHFFFAOYSA-N
XLogP4.67
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[2-[(2-ethylazepan-1-yl)methyl]thiophen-3-yl]prop-2-yn-1-amine
CID 104691414
3-[1-[(3-bromothiophen-2-yl)methyl]piperidin-2-yl]propanoic acid
CID 62215996
4-[(3-bromothiophen-2-yl)methyl]-3-ethylmorpholine
CID 55208223
N-[[1-[(3-bromothiophen-2-yl)methyl]pyrrolidin-2-yl]methyl]-2-methylpropan-1-amine
CID 62579641
1-(3-bromothiophen-2-yl)-2-(2-ethylpiperidin-1-yl)ethanone
CID 43795192
3-[(2-ethylazepan-1-yl)methyl]thiophene-2-carboxylic acid
CID 113441793
(2S)-1-[(4-bromophenyl)methyl]-2-ethylpiperidine
CID 95356235
1-[(3-bromothiophen-2-yl)methyl]-2-propylpiperazine
CID 64832145
[1-[(3-bromothiophen-2-yl)methyl]-3-methylpiperidin-2-yl]methanamine;hydrochloride
CID 119925979
4-[(3-bromothiophen-2-yl)methyl]-5-methyl-1,4-thiazepane
CID 130834798
1-[(3-bromothiophen-2-yl)methyl]-5-ethyl-2-methylpiperazine
CID 64842685
1-[(2-bromo-3-fluorophenyl)methyl]-2-ethylazepane
CID 104691389

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromothiophen-2-yl)methyl]-2-ethylazepane?
The IUPAC name of 1-[(3-bromothiophen-2-yl)methyl]-2-ethylazepane (CID 104691377) is 1-[(3-bromothiophen-2-yl)methyl]-2-ethylazepane.
What is the SMILES notation for 1-[(3-bromothiophen-2-yl)methyl]-2-ethylazepane?
The canonical SMILES for 1-[(3-bromothiophen-2-yl)methyl]-2-ethylazepane is CCC1CCCCCN1Cc1sccc1Br.
What is the InChIKey of 1-[(3-bromothiophen-2-yl)methyl]-2-ethylazepane?
The InChIKey is SHCYNBBGFVRYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNS/c1-2-11-6-4-3-5-8-15(11)10-13-12(14)7-9-16-13/h7,9,11H,2-6,8,10H2,1H3.
What are the key properties of 1-[(3-bromothiophen-2-yl)methyl]-2-ethylazepane?
1-[(3-bromothiophen-2-yl)methyl]-2-ethylazepane has a molecular weight of 302.28 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromothiophen-2-yl)methyl]-2-ethylazepane is sourced from PubChem (CID 104691377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).