[4-(2-methylbutan-2-yl)-1-(1,4-thiazepan-4-yl)cyclohexyl]methanamine

C17H34N2S — CID 61419701

IUPAC[4-(2-methylbutan-2-yl)-1-(1,4-thiazepan-4-yl)cyclohexyl]methanamine
SMILESCCC(C)(C)C1CCC(CN)(N2CCCSCC2)CC1
InChIInChI=1S/C17H34N2S/c1-4-16(2,3)15-6-8-17(14-18,9-7-15)19-10-5-12-20-13-11-19/h15H,4-14,18H2,1-3H3
InChIKeyJYOOXJJQHOMQFJ-UHFFFAOYSA-N
MW298.54 g/mol
LogP3.75
Rot. Bonds4

About [4-(2-methylbutan-2-yl)-1-(1,4-thiazepan-4-yl)cyclohexyl]methanamine

[4-(2-methylbutan-2-yl)-1-(1,4-thiazepan-4-yl)cyclohexyl]methanamine (PubChem CID 61419701) has the molecular formula C17H34N2S and a molecular weight of 298.54 g/mol. Its IUPAC name is [4-(2-methylbutan-2-yl)-1-(1,4-thiazepan-4-yl)cyclohexyl]methanamine.

Molecular Properties

Compound Name[4-(2-methylbutan-2-yl)-1-(1,4-thiazepan-4-yl)cyclohexyl]methanamine
PubChem CID61419701
Molecular FormulaC17H34N2S
Molecular Weight298.54 g/mol
Exact Mass298.24
IUPAC Name[4-(2-methylbutan-2-yl)-1-(1,4-thiazepan-4-yl)cyclohexyl]methanamine
SMILESCCC(C)(C)C1CCC(CN)(N2CCCSCC2)CC1
InChIInChI=1S/C17H34N2S/c1-4-16(2,3)15-6-8-17(14-18,9-7-15)19-10-5-12-20-13-11-19/h15H,4-14,18H2,1-3H3
InChIKeyJYOOXJJQHOMQFJ-UHFFFAOYSA-N
XLogP3.75
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.54
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [4-(2-methylbutan-2-yl)-1-(1,4-thiazepan-4-yl)cyclohexyl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylbutan-2-yl)-1-(1,4-thiazepan-4-yl)cyclohexyl]methanamine?
The IUPAC name of [4-(2-methylbutan-2-yl)-1-(1,4-thiazepan-4-yl)cyclohexyl]methanamine (CID 61419701) is [4-(2-methylbutan-2-yl)-1-(1,4-thiazepan-4-yl)cyclohexyl]methanamine.
What is the SMILES notation for [4-(2-methylbutan-2-yl)-1-(1,4-thiazepan-4-yl)cyclohexyl]methanamine?
The canonical SMILES for [4-(2-methylbutan-2-yl)-1-(1,4-thiazepan-4-yl)cyclohexyl]methanamine is CCC(C)(C)C1CCC(CN)(N2CCCSCC2)CC1.
What is the InChIKey of [4-(2-methylbutan-2-yl)-1-(1,4-thiazepan-4-yl)cyclohexyl]methanamine?
The InChIKey is JYOOXJJQHOMQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N2S/c1-4-16(2,3)15-6-8-17(14-18,9-7-15)19-10-5-12-20-13-11-19/h15H,4-14,18H2,1-3H3.
What are the key properties of [4-(2-methylbutan-2-yl)-1-(1,4-thiazepan-4-yl)cyclohexyl]methanamine?
[4-(2-methylbutan-2-yl)-1-(1,4-thiazepan-4-yl)cyclohexyl]methanamine has a molecular weight of 298.54 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylbutan-2-yl)-1-(1,4-thiazepan-4-yl)cyclohexyl]methanamine is sourced from PubChem (CID 61419701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).