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

C15H30N2S — CID 55094240

IUPACN-ethyl-4-methyl-2-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-amine
SMILESCCNC1CCC(C)CC1CN1CCCSCC1
InChIInChI=1S/C15H30N2S/c1-3-16-15-6-5-13(2)11-14(15)12-17-7-4-9-18-10-8-17/h13-16H,3-12H2,1-2H3
InChIKeyUDCWCUAETSONMX-UHFFFAOYSA-N
MW270.49 g/mol
LogP2.84
Rot. Bonds4

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

N-ethyl-4-methyl-2-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-amine (PubChem CID 55094240) has the molecular formula C15H30N2S and a molecular weight of 270.49 g/mol. Its IUPAC name is N-ethyl-4-methyl-2-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-amine.

Molecular Properties

Compound NameN-ethyl-4-methyl-2-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-amine
PubChem CID55094240
Molecular FormulaC15H30N2S
Molecular Weight270.49 g/mol
Exact Mass270.21
IUPAC NameN-ethyl-4-methyl-2-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-amine
SMILESCCNC1CCC(C)CC1CN1CCCSCC1
InChIInChI=1S/C15H30N2S/c1-3-16-15-6-5-13(2)11-14(15)12-17-7-4-9-18-10-8-17/h13-16H,3-12H2,1-2H3
InChIKeyUDCWCUAETSONMX-UHFFFAOYSA-N
XLogP2.84
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.49
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-methyl-2-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-amine?
The IUPAC name of N-ethyl-4-methyl-2-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-amine (CID 55094240) is N-ethyl-4-methyl-2-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-amine.
What is the SMILES notation for N-ethyl-4-methyl-2-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-amine?
The canonical SMILES for N-ethyl-4-methyl-2-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-amine is CCNC1CCC(C)CC1CN1CCCSCC1.
What is the InChIKey of N-ethyl-4-methyl-2-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-amine?
The InChIKey is UDCWCUAETSONMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2S/c1-3-16-15-6-5-13(2)11-14(15)12-17-7-4-9-18-10-8-17/h13-16H,3-12H2,1-2H3.
What are the key properties of N-ethyl-4-methyl-2-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-amine?
N-ethyl-4-methyl-2-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-amine has a molecular weight of 270.49 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-methyl-2-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-amine is sourced from PubChem (CID 55094240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).