3-chloro-N-[2-(2-chloroethylsulfonyl)ethyl]propan-1-amine

C7H15Cl2NO2S — CID 19834423

IUPAC3-chloro-N-[2-(2-chloroethylsulfonyl)ethyl]propan-1-amine
SMILESO=S(=O)(CCCl)CCNCCCCl
InChIInChI=1S/C7H15Cl2NO2S/c8-2-1-4-10-5-7-13(11,12)6-3-9/h10H,1-7H2
InChIKeyDXHKHMVCQCSHMU-UHFFFAOYSA-N
MW248.17 g/mol
LogP0.86
Rot. Bonds8

About 3-chloro-N-[2-(2-chloroethylsulfonyl)ethyl]propan-1-amine

3-chloro-N-[2-(2-chloroethylsulfonyl)ethyl]propan-1-amine (PubChem CID 19834423) has the molecular formula C7H15Cl2NO2S and a molecular weight of 248.17 g/mol. Its IUPAC name is 3-chloro-N-[2-(2-chloroethylsulfonyl)ethyl]propan-1-amine.

Molecular Properties

Compound Name3-chloro-N-[2-(2-chloroethylsulfonyl)ethyl]propan-1-amine
PubChem CID19834423
Molecular FormulaC7H15Cl2NO2S
Molecular Weight248.17 g/mol
Exact Mass247.02
IUPAC Name3-chloro-N-[2-(2-chloroethylsulfonyl)ethyl]propan-1-amine
SMILESO=S(=O)(CCCl)CCNCCCCl
InChIInChI=1S/C7H15Cl2NO2S/c8-2-1-4-10-5-7-13(11,12)6-3-9/h10H,1-7H2
InChIKeyDXHKHMVCQCSHMU-UHFFFAOYSA-N
XLogP0.86
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.17
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(2-chloroethylsulfonyl)ethyl]propan-1-amine?
The IUPAC name of 3-chloro-N-[2-(2-chloroethylsulfonyl)ethyl]propan-1-amine (CID 19834423) is 3-chloro-N-[2-(2-chloroethylsulfonyl)ethyl]propan-1-amine.
What is the SMILES notation for 3-chloro-N-[2-(2-chloroethylsulfonyl)ethyl]propan-1-amine?
The canonical SMILES for 3-chloro-N-[2-(2-chloroethylsulfonyl)ethyl]propan-1-amine is O=S(=O)(CCCl)CCNCCCCl.
What is the InChIKey of 3-chloro-N-[2-(2-chloroethylsulfonyl)ethyl]propan-1-amine?
The InChIKey is DXHKHMVCQCSHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15Cl2NO2S/c8-2-1-4-10-5-7-13(11,12)6-3-9/h10H,1-7H2.
What are the key properties of 3-chloro-N-[2-(2-chloroethylsulfonyl)ethyl]propan-1-amine?
3-chloro-N-[2-(2-chloroethylsulfonyl)ethyl]propan-1-amine has a molecular weight of 248.17 g/mol, XLogP of 0.86, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-(2-chloroethylsulfonyl)ethyl]propan-1-amine is sourced from PubChem (CID 19834423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).