N-(2-chloroethyl)-N-(3-methylsulfonylpropyl)cyclohexanamine

C12H24ClNO2S — CID 55182778

IUPACN-(2-chloroethyl)-N-(3-methylsulfonylpropyl)cyclohexanamine
SMILESCS(=O)(=O)CCCN(CCCl)C1CCCCC1
InChIInChI=1S/C12H24ClNO2S/c1-17(15,16)11-5-9-14(10-8-13)12-6-3-2-4-7-12/h12H,2-11H2,1H3
InChIKeyACCMTPOEDCBKFK-UHFFFAOYSA-N
MW281.85 g/mol
LogP2.29
Rot. Bonds7

About N-(2-chloroethyl)-N-(3-methylsulfonylpropyl)cyclohexanamine

N-(2-chloroethyl)-N-(3-methylsulfonylpropyl)cyclohexanamine (PubChem CID 55182778) has the molecular formula C12H24ClNO2S and a molecular weight of 281.85 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-(3-methylsulfonylpropyl)cyclohexanamine.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-(3-methylsulfonylpropyl)cyclohexanamine
PubChem CID55182778
Molecular FormulaC12H24ClNO2S
Molecular Weight281.85 g/mol
Exact Mass281.12
IUPAC NameN-(2-chloroethyl)-N-(3-methylsulfonylpropyl)cyclohexanamine
SMILESCS(=O)(=O)CCCN(CCCl)C1CCCCC1
InChIInChI=1S/C12H24ClNO2S/c1-17(15,16)11-5-9-14(10-8-13)12-6-3-2-4-7-12/h12H,2-11H2,1H3
InChIKeyACCMTPOEDCBKFK-UHFFFAOYSA-N
XLogP2.29
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.85
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-(3-methylsulfonylpropyl)cyclohexanamine?
The IUPAC name of N-(2-chloroethyl)-N-(3-methylsulfonylpropyl)cyclohexanamine (CID 55182778) is N-(2-chloroethyl)-N-(3-methylsulfonylpropyl)cyclohexanamine.
What is the SMILES notation for N-(2-chloroethyl)-N-(3-methylsulfonylpropyl)cyclohexanamine?
The canonical SMILES for N-(2-chloroethyl)-N-(3-methylsulfonylpropyl)cyclohexanamine is CS(=O)(=O)CCCN(CCCl)C1CCCCC1.
What is the InChIKey of N-(2-chloroethyl)-N-(3-methylsulfonylpropyl)cyclohexanamine?
The InChIKey is ACCMTPOEDCBKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24ClNO2S/c1-17(15,16)11-5-9-14(10-8-13)12-6-3-2-4-7-12/h12H,2-11H2,1H3.
What are the key properties of N-(2-chloroethyl)-N-(3-methylsulfonylpropyl)cyclohexanamine?
N-(2-chloroethyl)-N-(3-methylsulfonylpropyl)cyclohexanamine has a molecular weight of 281.85 g/mol, XLogP of 2.29, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-(3-methylsulfonylpropyl)cyclohexanamine is sourced from PubChem (CID 55182778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).