1-[1-(1-methylsulfanylethyl)azepan-4-yl]ethanamine

C11H24N2S — CID 123894324

IUPAC1-[1-(1-methylsulfanylethyl)azepan-4-yl]ethanamine
SMILESCSC(C)N1CCCC(C(C)N)CC1
InChIInChI=1S/C11H24N2S/c1-9(12)11-5-4-7-13(8-6-11)10(2)14-3/h9-11H,4-8,12H2,1-3H3
InChIKeyMHRJQIJQQPKEMT-UHFFFAOYSA-N
MW216.39 g/mol
LogP2.14
Rot. Bonds3

About 1-[1-(1-methylsulfanylethyl)azepan-4-yl]ethanamine

1-[1-(1-methylsulfanylethyl)azepan-4-yl]ethanamine (PubChem CID 123894324) has the molecular formula C11H24N2S and a molecular weight of 216.39 g/mol. Its IUPAC name is 1-[1-(1-methylsulfanylethyl)azepan-4-yl]ethanamine.

Molecular Properties

Compound Name1-[1-(1-methylsulfanylethyl)azepan-4-yl]ethanamine
PubChem CID123894324
Molecular FormulaC11H24N2S
Molecular Weight216.39 g/mol
Exact Mass216.17
IUPAC Name1-[1-(1-methylsulfanylethyl)azepan-4-yl]ethanamine
SMILESCSC(C)N1CCCC(C(C)N)CC1
InChIInChI=1S/C11H24N2S/c1-9(12)11-5-4-7-13(8-6-11)10(2)14-3/h9-11H,4-8,12H2,1-3H3
InChIKeyMHRJQIJQQPKEMT-UHFFFAOYSA-N
XLogP2.14
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.39
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-methylsulfanylethyl)azepan-4-yl]ethanamine?
The IUPAC name of 1-[1-(1-methylsulfanylethyl)azepan-4-yl]ethanamine (CID 123894324) is 1-[1-(1-methylsulfanylethyl)azepan-4-yl]ethanamine.
What is the SMILES notation for 1-[1-(1-methylsulfanylethyl)azepan-4-yl]ethanamine?
The canonical SMILES for 1-[1-(1-methylsulfanylethyl)azepan-4-yl]ethanamine is CSC(C)N1CCCC(C(C)N)CC1.
What is the InChIKey of 1-[1-(1-methylsulfanylethyl)azepan-4-yl]ethanamine?
The InChIKey is MHRJQIJQQPKEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N2S/c1-9(12)11-5-4-7-13(8-6-11)10(2)14-3/h9-11H,4-8,12H2,1-3H3.
What are the key properties of 1-[1-(1-methylsulfanylethyl)azepan-4-yl]ethanamine?
1-[1-(1-methylsulfanylethyl)azepan-4-yl]ethanamine has a molecular weight of 216.39 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-methylsulfanylethyl)azepan-4-yl]ethanamine is sourced from PubChem (CID 123894324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).