[2-(3-bromothiophen-2-yl)-1-methylazepan-3-yl]methanamine

C12H19BrN2S — CID 115381356

IUPAC[2-(3-bromothiophen-2-yl)-1-methylazepan-3-yl]methanamine
SMILESCN1CCCCC(CN)C1c1sccc1Br
InChIInChI=1S/C12H19BrN2S/c1-15-6-3-2-4-9(8-14)11(15)12-10(13)5-7-16-12/h5,7,9,11H,2-4,6,8,14H2,1H3
InChIKeyZPWWNZJIXGUAOX-UHFFFAOYSA-N
MW303.27 g/mol
LogP3.24
Rot. Bonds2

About [2-(3-bromothiophen-2-yl)-1-methylazepan-3-yl]methanamine

[2-(3-bromothiophen-2-yl)-1-methylazepan-3-yl]methanamine (PubChem CID 115381356) has the molecular formula C12H19BrN2S and a molecular weight of 303.27 g/mol. Its IUPAC name is [2-(3-bromothiophen-2-yl)-1-methylazepan-3-yl]methanamine.

Molecular Properties

Compound Name[2-(3-bromothiophen-2-yl)-1-methylazepan-3-yl]methanamine
PubChem CID115381356
Molecular FormulaC12H19BrN2S
Molecular Weight303.27 g/mol
Exact Mass302.05
IUPAC Name[2-(3-bromothiophen-2-yl)-1-methylazepan-3-yl]methanamine
SMILESCN1CCCCC(CN)C1c1sccc1Br
InChIInChI=1S/C12H19BrN2S/c1-15-6-3-2-4-9(8-14)11(15)12-10(13)5-7-16-12/h5,7,9,11H,2-4,6,8,14H2,1H3
InChIKeyZPWWNZJIXGUAOX-UHFFFAOYSA-N
XLogP3.24
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(3-bromothiophen-2-yl)-1-methylazepan-3-yl]methanamine?
The IUPAC name of [2-(3-bromothiophen-2-yl)-1-methylazepan-3-yl]methanamine (CID 115381356) is [2-(3-bromothiophen-2-yl)-1-methylazepan-3-yl]methanamine.
What is the SMILES notation for [2-(3-bromothiophen-2-yl)-1-methylazepan-3-yl]methanamine?
The canonical SMILES for [2-(3-bromothiophen-2-yl)-1-methylazepan-3-yl]methanamine is CN1CCCCC(CN)C1c1sccc1Br.
What is the InChIKey of [2-(3-bromothiophen-2-yl)-1-methylazepan-3-yl]methanamine?
The InChIKey is ZPWWNZJIXGUAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2S/c1-15-6-3-2-4-9(8-14)11(15)12-10(13)5-7-16-12/h5,7,9,11H,2-4,6,8,14H2,1H3.
What are the key properties of [2-(3-bromothiophen-2-yl)-1-methylazepan-3-yl]methanamine?
[2-(3-bromothiophen-2-yl)-1-methylazepan-3-yl]methanamine has a molecular weight of 303.27 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromothiophen-2-yl)-1-methylazepan-3-yl]methanamine is sourced from PubChem (CID 115381356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).