3-chloro-N,2-dimethyl-N-(2-methylsulfonylethyl)propan-1-amine

C8H18ClNO2S — CID 79849947

IUPAC3-chloro-N,2-dimethyl-N-(2-methylsulfonylethyl)propan-1-amine
SMILESCC(CCl)CN(C)CCS(C)(=O)=O
InChIInChI=1S/C8H18ClNO2S/c1-8(6-9)7-10(2)4-5-13(3,11)12/h8H,4-7H2,1-3H3
InChIKeyKUGHRWPNJQZUBF-UHFFFAOYSA-N
MW227.76 g/mol
LogP0.84
Rot. Bonds6

About 3-chloro-N,2-dimethyl-N-(2-methylsulfonylethyl)propan-1-amine

3-chloro-N,2-dimethyl-N-(2-methylsulfonylethyl)propan-1-amine (PubChem CID 79849947) has the molecular formula C8H18ClNO2S and a molecular weight of 227.76 g/mol. Its IUPAC name is 3-chloro-N,2-dimethyl-N-(2-methylsulfonylethyl)propan-1-amine.

Molecular Properties

Compound Name3-chloro-N,2-dimethyl-N-(2-methylsulfonylethyl)propan-1-amine
PubChem CID79849947
Molecular FormulaC8H18ClNO2S
Molecular Weight227.76 g/mol
Exact Mass227.07
IUPAC Name3-chloro-N,2-dimethyl-N-(2-methylsulfonylethyl)propan-1-amine
SMILESCC(CCl)CN(C)CCS(C)(=O)=O
InChIInChI=1S/C8H18ClNO2S/c1-8(6-9)7-10(2)4-5-13(3,11)12/h8H,4-7H2,1-3H3
InChIKeyKUGHRWPNJQZUBF-UHFFFAOYSA-N
XLogP0.84
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.76
LogP ≤ 50.84
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 3-chloro-N,2-dimethyl-N-(2-methylsulfonylethyl)propan-1-amine?
The IUPAC name of 3-chloro-N,2-dimethyl-N-(2-methylsulfonylethyl)propan-1-amine (CID 79849947) is 3-chloro-N,2-dimethyl-N-(2-methylsulfonylethyl)propan-1-amine.
What is the SMILES notation for 3-chloro-N,2-dimethyl-N-(2-methylsulfonylethyl)propan-1-amine?
The canonical SMILES for 3-chloro-N,2-dimethyl-N-(2-methylsulfonylethyl)propan-1-amine is CC(CCl)CN(C)CCS(C)(=O)=O.
What is the InChIKey of 3-chloro-N,2-dimethyl-N-(2-methylsulfonylethyl)propan-1-amine?
The InChIKey is KUGHRWPNJQZUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18ClNO2S/c1-8(6-9)7-10(2)4-5-13(3,11)12/h8H,4-7H2,1-3H3.
What are the key properties of 3-chloro-N,2-dimethyl-N-(2-methylsulfonylethyl)propan-1-amine?
3-chloro-N,2-dimethyl-N-(2-methylsulfonylethyl)propan-1-amine has a molecular weight of 227.76 g/mol, XLogP of 0.84, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N,2-dimethyl-N-(2-methylsulfonylethyl)propan-1-amine is sourced from PubChem (CID 79849947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).