N-methyl-4-propan-2-yl-2-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-amine

C16H32N2S — CID 55106306

IUPACN-methyl-4-propan-2-yl-2-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-amine
SMILESCNC1CCC(C(C)C)CC1CN1CCCSCC1
InChIInChI=1S/C16H32N2S/c1-13(2)14-5-6-16(17-3)15(11-14)12-18-7-4-9-19-10-8-18/h13-17H,4-12H2,1-3H3
InChIKeyWHSKMWGNPYPEIF-UHFFFAOYSA-N
MW284.51 g/mol
LogP3.09
Rot. Bonds4

About N-methyl-4-propan-2-yl-2-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-amine

N-methyl-4-propan-2-yl-2-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-amine (PubChem CID 55106306) has the molecular formula C16H32N2S and a molecular weight of 284.51 g/mol. Its IUPAC name is N-methyl-4-propan-2-yl-2-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-amine.

Molecular Properties

Compound NameN-methyl-4-propan-2-yl-2-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-amine
PubChem CID55106306
Molecular FormulaC16H32N2S
Molecular Weight284.51 g/mol
Exact Mass284.23
IUPAC NameN-methyl-4-propan-2-yl-2-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-amine
SMILESCNC1CCC(C(C)C)CC1CN1CCCSCC1
InChIInChI=1S/C16H32N2S/c1-13(2)14-5-6-16(17-3)15(11-14)12-18-7-4-9-19-10-8-18/h13-17H,4-12H2,1-3H3
InChIKeyWHSKMWGNPYPEIF-UHFFFAOYSA-N
XLogP3.09
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.51
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-propan-2-yl-2-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-amine?
The IUPAC name of N-methyl-4-propan-2-yl-2-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-amine (CID 55106306) is N-methyl-4-propan-2-yl-2-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-amine.
What is the SMILES notation for N-methyl-4-propan-2-yl-2-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-amine?
The canonical SMILES for N-methyl-4-propan-2-yl-2-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-amine is CNC1CCC(C(C)C)CC1CN1CCCSCC1.
What is the InChIKey of N-methyl-4-propan-2-yl-2-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-amine?
The InChIKey is WHSKMWGNPYPEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2S/c1-13(2)14-5-6-16(17-3)15(11-14)12-18-7-4-9-19-10-8-18/h13-17H,4-12H2,1-3H3.
What are the key properties of N-methyl-4-propan-2-yl-2-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-amine?
N-methyl-4-propan-2-yl-2-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-amine has a molecular weight of 284.51 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-propan-2-yl-2-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-amine is sourced from PubChem (CID 55106306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).