N-(2-chloroethyl)-N-(2-methylsulfonylethyl)propan-1-amine

C8H18ClNO2S — CID 63386698

IUPACN-(2-chloroethyl)-N-(2-methylsulfonylethyl)propan-1-amine
SMILESCCCN(CCCl)CCS(C)(=O)=O
InChIInChI=1S/C8H18ClNO2S/c1-3-5-10(6-4-9)7-8-13(2,11)12/h3-8H2,1-2H3
InChIKeyJCMNNEGDWQKSDU-UHFFFAOYSA-N
MW227.76 g/mol
LogP0.98
Rot. Bonds7

About N-(2-chloroethyl)-N-(2-methylsulfonylethyl)propan-1-amine

N-(2-chloroethyl)-N-(2-methylsulfonylethyl)propan-1-amine (PubChem CID 63386698) has the molecular formula C8H18ClNO2S and a molecular weight of 227.76 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-(2-methylsulfonylethyl)propan-1-amine.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-(2-methylsulfonylethyl)propan-1-amine
PubChem CID63386698
Molecular FormulaC8H18ClNO2S
Molecular Weight227.76 g/mol
Exact Mass227.07
IUPAC NameN-(2-chloroethyl)-N-(2-methylsulfonylethyl)propan-1-amine
SMILESCCCN(CCCl)CCS(C)(=O)=O
InChIInChI=1S/C8H18ClNO2S/c1-3-5-10(6-4-9)7-8-13(2,11)12/h3-8H2,1-2H3
InChIKeyJCMNNEGDWQKSDU-UHFFFAOYSA-N
XLogP0.98
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.76
LogP ≤ 50.98
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-(2-methylsulfonylethyl)propan-1-amine?
The IUPAC name of N-(2-chloroethyl)-N-(2-methylsulfonylethyl)propan-1-amine (CID 63386698) is N-(2-chloroethyl)-N-(2-methylsulfonylethyl)propan-1-amine.
What is the SMILES notation for N-(2-chloroethyl)-N-(2-methylsulfonylethyl)propan-1-amine?
The canonical SMILES for N-(2-chloroethyl)-N-(2-methylsulfonylethyl)propan-1-amine is CCCN(CCCl)CCS(C)(=O)=O.
What is the InChIKey of N-(2-chloroethyl)-N-(2-methylsulfonylethyl)propan-1-amine?
The InChIKey is JCMNNEGDWQKSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18ClNO2S/c1-3-5-10(6-4-9)7-8-13(2,11)12/h3-8H2,1-2H3.
What are the key properties of N-(2-chloroethyl)-N-(2-methylsulfonylethyl)propan-1-amine?
N-(2-chloroethyl)-N-(2-methylsulfonylethyl)propan-1-amine has a molecular weight of 227.76 g/mol, XLogP of 0.98, 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-(2-methylsulfonylethyl)propan-1-amine is sourced from PubChem (CID 63386698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).