N-(2-chloroethyl)-3-methylsulfonyl-N-propylpropan-1-amine

C9H20ClNO2S — CID 63386948

IUPACN-(2-chloroethyl)-3-methylsulfonyl-N-propylpropan-1-amine
SMILESCCCN(CCCl)CCCS(C)(=O)=O
InChIInChI=1S/C9H20ClNO2S/c1-3-6-11(8-5-10)7-4-9-14(2,12)13/h3-9H2,1-2H3
InChIKeyBJHWHMRXWRSDIF-UHFFFAOYSA-N
MW241.78 g/mol
LogP1.37
Rot. Bonds8

About N-(2-chloroethyl)-3-methylsulfonyl-N-propylpropan-1-amine

N-(2-chloroethyl)-3-methylsulfonyl-N-propylpropan-1-amine (PubChem CID 63386948) has the molecular formula C9H20ClNO2S and a molecular weight of 241.78 g/mol. Its IUPAC name is N-(2-chloroethyl)-3-methylsulfonyl-N-propylpropan-1-amine.

Molecular Properties

Compound NameN-(2-chloroethyl)-3-methylsulfonyl-N-propylpropan-1-amine
PubChem CID63386948
Molecular FormulaC9H20ClNO2S
Molecular Weight241.78 g/mol
Exact Mass241.09
IUPAC NameN-(2-chloroethyl)-3-methylsulfonyl-N-propylpropan-1-amine
SMILESCCCN(CCCl)CCCS(C)(=O)=O
InChIInChI=1S/C9H20ClNO2S/c1-3-6-11(8-5-10)7-4-9-14(2,12)13/h3-9H2,1-2H3
InChIKeyBJHWHMRXWRSDIF-UHFFFAOYSA-N
XLogP1.37
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.78
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(2-chloroethyl)-3-methylsulfonyl-N-propylpropan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-3-methylsulfonyl-N-propylpropan-1-amine?
The IUPAC name of N-(2-chloroethyl)-3-methylsulfonyl-N-propylpropan-1-amine (CID 63386948) is N-(2-chloroethyl)-3-methylsulfonyl-N-propylpropan-1-amine.
What is the SMILES notation for N-(2-chloroethyl)-3-methylsulfonyl-N-propylpropan-1-amine?
The canonical SMILES for N-(2-chloroethyl)-3-methylsulfonyl-N-propylpropan-1-amine is CCCN(CCCl)CCCS(C)(=O)=O.
What is the InChIKey of N-(2-chloroethyl)-3-methylsulfonyl-N-propylpropan-1-amine?
The InChIKey is BJHWHMRXWRSDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20ClNO2S/c1-3-6-11(8-5-10)7-4-9-14(2,12)13/h3-9H2,1-2H3.
What are the key properties of N-(2-chloroethyl)-3-methylsulfonyl-N-propylpropan-1-amine?
N-(2-chloroethyl)-3-methylsulfonyl-N-propylpropan-1-amine has a molecular weight of 241.78 g/mol, XLogP of 1.37, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-3-methylsulfonyl-N-propylpropan-1-amine is sourced from PubChem (CID 63386948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).