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

C14H28N2S — CID 55089081

IUPAC3-methyl-N-[2-(1,4-thiazepan-4-yl)ethyl]cyclohexan-1-amine
SMILESCC1CCCC(NCCN2CCCSCC2)C1
InChIInChI=1S/C14H28N2S/c1-13-4-2-5-14(12-13)15-6-8-16-7-3-10-17-11-9-16/h13-15H,2-12H2,1H3
InChIKeyFFUMMILMZMWUFX-UHFFFAOYSA-N
MW256.46 g/mol
LogP2.59
Rot. Bonds4

About 3-methyl-N-[2-(1,4-thiazepan-4-yl)ethyl]cyclohexan-1-amine

3-methyl-N-[2-(1,4-thiazepan-4-yl)ethyl]cyclohexan-1-amine (PubChem CID 55089081) has the molecular formula C14H28N2S and a molecular weight of 256.46 g/mol. Its IUPAC name is 3-methyl-N-[2-(1,4-thiazepan-4-yl)ethyl]cyclohexan-1-amine.

Molecular Properties

Compound Name3-methyl-N-[2-(1,4-thiazepan-4-yl)ethyl]cyclohexan-1-amine
PubChem CID55089081
Molecular FormulaC14H28N2S
Molecular Weight256.46 g/mol
Exact Mass256.20
IUPAC Name3-methyl-N-[2-(1,4-thiazepan-4-yl)ethyl]cyclohexan-1-amine
SMILESCC1CCCC(NCCN2CCCSCC2)C1
InChIInChI=1S/C14H28N2S/c1-13-4-2-5-14(12-13)15-6-8-16-7-3-10-17-11-9-16/h13-15H,2-12H2,1H3
InChIKeyFFUMMILMZMWUFX-UHFFFAOYSA-N
XLogP2.59
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.46
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-(1,4-thiazepan-4-yl)ethyl]cyclohexan-1-amine?
The IUPAC name of 3-methyl-N-[2-(1,4-thiazepan-4-yl)ethyl]cyclohexan-1-amine (CID 55089081) is 3-methyl-N-[2-(1,4-thiazepan-4-yl)ethyl]cyclohexan-1-amine.
What is the SMILES notation for 3-methyl-N-[2-(1,4-thiazepan-4-yl)ethyl]cyclohexan-1-amine?
The canonical SMILES for 3-methyl-N-[2-(1,4-thiazepan-4-yl)ethyl]cyclohexan-1-amine is CC1CCCC(NCCN2CCCSCC2)C1.
What is the InChIKey of 3-methyl-N-[2-(1,4-thiazepan-4-yl)ethyl]cyclohexan-1-amine?
The InChIKey is FFUMMILMZMWUFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2S/c1-13-4-2-5-14(12-13)15-6-8-16-7-3-10-17-11-9-16/h13-15H,2-12H2,1H3.
What are the key properties of 3-methyl-N-[2-(1,4-thiazepan-4-yl)ethyl]cyclohexan-1-amine?
3-methyl-N-[2-(1,4-thiazepan-4-yl)ethyl]cyclohexan-1-amine has a molecular weight of 256.46 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-(1,4-thiazepan-4-yl)ethyl]cyclohexan-1-amine is sourced from PubChem (CID 55089081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).