N-(2-chloroethyl)-3-methylsulfonyl-N-propan-2-ylpropan-1-amine

C9H20ClNO2S — CID 63387625

IUPACN-(2-chloroethyl)-3-methylsulfonyl-N-propan-2-ylpropan-1-amine
SMILESCC(C)N(CCCl)CCCS(C)(=O)=O
InChIInChI=1S/C9H20ClNO2S/c1-9(2)11(7-5-10)6-4-8-14(3,12)13/h9H,4-8H2,1-3H3
InChIKeyBOTXWCVTKYXWHQ-UHFFFAOYSA-N
MW241.78 g/mol
LogP1.37
Rot. Bonds7

About N-(2-chloroethyl)-3-methylsulfonyl-N-propan-2-ylpropan-1-amine

N-(2-chloroethyl)-3-methylsulfonyl-N-propan-2-ylpropan-1-amine (PubChem CID 63387625) has the molecular formula C9H20ClNO2S and a molecular weight of 241.78 g/mol. Its IUPAC name is N-(2-chloroethyl)-3-methylsulfonyl-N-propan-2-ylpropan-1-amine.

Molecular Properties

Compound NameN-(2-chloroethyl)-3-methylsulfonyl-N-propan-2-ylpropan-1-amine
PubChem CID63387625
Molecular FormulaC9H20ClNO2S
Molecular Weight241.78 g/mol
Exact Mass241.09
IUPAC NameN-(2-chloroethyl)-3-methylsulfonyl-N-propan-2-ylpropan-1-amine
SMILESCC(C)N(CCCl)CCCS(C)(=O)=O
InChIInChI=1S/C9H20ClNO2S/c1-9(2)11(7-5-10)6-4-8-14(3,12)13/h9H,4-8H2,1-3H3
InChIKeyBOTXWCVTKYXWHQ-UHFFFAOYSA-N
XLogP1.37
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
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'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-3-methylsulfonyl-N-propan-2-ylpropan-1-amine?
The IUPAC name of N-(2-chloroethyl)-3-methylsulfonyl-N-propan-2-ylpropan-1-amine (CID 63387625) is N-(2-chloroethyl)-3-methylsulfonyl-N-propan-2-ylpropan-1-amine.
What is the SMILES notation for N-(2-chloroethyl)-3-methylsulfonyl-N-propan-2-ylpropan-1-amine?
The canonical SMILES for N-(2-chloroethyl)-3-methylsulfonyl-N-propan-2-ylpropan-1-amine is CC(C)N(CCCl)CCCS(C)(=O)=O.
What is the InChIKey of N-(2-chloroethyl)-3-methylsulfonyl-N-propan-2-ylpropan-1-amine?
The InChIKey is BOTXWCVTKYXWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20ClNO2S/c1-9(2)11(7-5-10)6-4-8-14(3,12)13/h9H,4-8H2,1-3H3.
What are the key properties of N-(2-chloroethyl)-3-methylsulfonyl-N-propan-2-ylpropan-1-amine?
N-(2-chloroethyl)-3-methylsulfonyl-N-propan-2-ylpropan-1-amine has a molecular weight of 241.78 g/mol, XLogP of 1.37, 7 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-propan-2-ylpropan-1-amine is sourced from PubChem (CID 63387625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).