2-(4-tert-butylcyclohexyl)-2-(1,4-thiazepan-4-yl)ethanamine

C17H34N2S — CID 104575373

IUPAC2-(4-tert-butylcyclohexyl)-2-(1,4-thiazepan-4-yl)ethanamine
SMILESCC(C)(C)C1CCC(C(CN)N2CCCSCC2)CC1
InChIInChI=1S/C17H34N2S/c1-17(2,3)15-7-5-14(6-8-15)16(13-18)19-9-4-11-20-12-10-19/h14-16H,4-13,18H2,1-3H3
InChIKeyBEXKLLGIBPPTLP-UHFFFAOYSA-N
MW298.54 g/mol
LogP3.61
Rot. Bonds3

About 2-(4-tert-butylcyclohexyl)-2-(1,4-thiazepan-4-yl)ethanamine

2-(4-tert-butylcyclohexyl)-2-(1,4-thiazepan-4-yl)ethanamine (PubChem CID 104575373) has the molecular formula C17H34N2S and a molecular weight of 298.54 g/mol. Its IUPAC name is 2-(4-tert-butylcyclohexyl)-2-(1,4-thiazepan-4-yl)ethanamine.

Molecular Properties

Compound Name2-(4-tert-butylcyclohexyl)-2-(1,4-thiazepan-4-yl)ethanamine
PubChem CID104575373
Molecular FormulaC17H34N2S
Molecular Weight298.54 g/mol
Exact Mass298.24
IUPAC Name2-(4-tert-butylcyclohexyl)-2-(1,4-thiazepan-4-yl)ethanamine
SMILESCC(C)(C)C1CCC(C(CN)N2CCCSCC2)CC1
InChIInChI=1S/C17H34N2S/c1-17(2,3)15-7-5-14(6-8-15)16(13-18)19-9-4-11-20-12-10-19/h14-16H,4-13,18H2,1-3H3
InChIKeyBEXKLLGIBPPTLP-UHFFFAOYSA-N
XLogP3.61
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.54
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylcyclohexyl)-2-(1,4-thiazepan-4-yl)ethanamine?
The IUPAC name of 2-(4-tert-butylcyclohexyl)-2-(1,4-thiazepan-4-yl)ethanamine (CID 104575373) is 2-(4-tert-butylcyclohexyl)-2-(1,4-thiazepan-4-yl)ethanamine.
What is the SMILES notation for 2-(4-tert-butylcyclohexyl)-2-(1,4-thiazepan-4-yl)ethanamine?
The canonical SMILES for 2-(4-tert-butylcyclohexyl)-2-(1,4-thiazepan-4-yl)ethanamine is CC(C)(C)C1CCC(C(CN)N2CCCSCC2)CC1.
What is the InChIKey of 2-(4-tert-butylcyclohexyl)-2-(1,4-thiazepan-4-yl)ethanamine?
The InChIKey is BEXKLLGIBPPTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N2S/c1-17(2,3)15-7-5-14(6-8-15)16(13-18)19-9-4-11-20-12-10-19/h14-16H,4-13,18H2,1-3H3.
What are the key properties of 2-(4-tert-butylcyclohexyl)-2-(1,4-thiazepan-4-yl)ethanamine?
2-(4-tert-butylcyclohexyl)-2-(1,4-thiazepan-4-yl)ethanamine has a molecular weight of 298.54 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylcyclohexyl)-2-(1,4-thiazepan-4-yl)ethanamine is sourced from PubChem (CID 104575373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).