2-methyl-N-[2-(1,4-thiazepan-4-yl)ethyl]propan-2-amine

C11H24N2S — CID 61419099

IUPAC2-methyl-N-[2-(1,4-thiazepan-4-yl)ethyl]propan-2-amine
SMILESCC(C)(C)NCCN1CCCSCC1
InChIInChI=1S/C11H24N2S/c1-11(2,3)12-5-7-13-6-4-9-14-10-8-13/h12H,4-10H2,1-3H3
InChIKeyGDIQEUBZXBAYAT-UHFFFAOYSA-N
MW216.39 g/mol
LogP1.81
Rot. Bonds3

About 2-methyl-N-[2-(1,4-thiazepan-4-yl)ethyl]propan-2-amine

2-methyl-N-[2-(1,4-thiazepan-4-yl)ethyl]propan-2-amine (PubChem CID 61419099) has the molecular formula C11H24N2S and a molecular weight of 216.39 g/mol. Its IUPAC name is 2-methyl-N-[2-(1,4-thiazepan-4-yl)ethyl]propan-2-amine.

Molecular Properties

Compound Name2-methyl-N-[2-(1,4-thiazepan-4-yl)ethyl]propan-2-amine
PubChem CID61419099
Molecular FormulaC11H24N2S
Molecular Weight216.39 g/mol
Exact Mass216.17
IUPAC Name2-methyl-N-[2-(1,4-thiazepan-4-yl)ethyl]propan-2-amine
SMILESCC(C)(C)NCCN1CCCSCC1
InChIInChI=1S/C11H24N2S/c1-11(2,3)12-5-7-13-6-4-9-14-10-8-13/h12H,4-10H2,1-3H3
InChIKeyGDIQEUBZXBAYAT-UHFFFAOYSA-N
XLogP1.81
TPSA15.27 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 ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-(1,4-thiazepan-4-yl)ethyl]propan-2-amine?
The IUPAC name of 2-methyl-N-[2-(1,4-thiazepan-4-yl)ethyl]propan-2-amine (CID 61419099) is 2-methyl-N-[2-(1,4-thiazepan-4-yl)ethyl]propan-2-amine.
What is the SMILES notation for 2-methyl-N-[2-(1,4-thiazepan-4-yl)ethyl]propan-2-amine?
The canonical SMILES for 2-methyl-N-[2-(1,4-thiazepan-4-yl)ethyl]propan-2-amine is CC(C)(C)NCCN1CCCSCC1.
What is the InChIKey of 2-methyl-N-[2-(1,4-thiazepan-4-yl)ethyl]propan-2-amine?
The InChIKey is GDIQEUBZXBAYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N2S/c1-11(2,3)12-5-7-13-6-4-9-14-10-8-13/h12H,4-10H2,1-3H3.
What are the key properties of 2-methyl-N-[2-(1,4-thiazepan-4-yl)ethyl]propan-2-amine?
2-methyl-N-[2-(1,4-thiazepan-4-yl)ethyl]propan-2-amine has a molecular weight of 216.39 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-(1,4-thiazepan-4-yl)ethyl]propan-2-amine is sourced from PubChem (CID 61419099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).