1-chloro-2-methyl-N-(2-methylsulfonylethyl)butan-2-amine

C8H18ClNO2S — CID 65024453

IUPAC1-chloro-2-methyl-N-(2-methylsulfonylethyl)butan-2-amine
SMILESCCC(C)(CCl)NCCS(C)(=O)=O
InChIInChI=1S/C8H18ClNO2S/c1-4-8(2,7-9)10-5-6-13(3,11)12/h10H,4-7H2,1-3H3
InChIKeyHERHAHDWVKRMMK-UHFFFAOYSA-N
MW227.76 g/mol
LogP1.03
Rot. Bonds6

About 1-chloro-2-methyl-N-(2-methylsulfonylethyl)butan-2-amine

1-chloro-2-methyl-N-(2-methylsulfonylethyl)butan-2-amine (PubChem CID 65024453) has the molecular formula C8H18ClNO2S and a molecular weight of 227.76 g/mol. Its IUPAC name is 1-chloro-2-methyl-N-(2-methylsulfonylethyl)butan-2-amine.

Molecular Properties

Compound Name1-chloro-2-methyl-N-(2-methylsulfonylethyl)butan-2-amine
PubChem CID65024453
Molecular FormulaC8H18ClNO2S
Molecular Weight227.76 g/mol
Exact Mass227.07
IUPAC Name1-chloro-2-methyl-N-(2-methylsulfonylethyl)butan-2-amine
SMILESCCC(C)(CCl)NCCS(C)(=O)=O
InChIInChI=1S/C8H18ClNO2S/c1-4-8(2,7-9)10-5-6-13(3,11)12/h10H,4-7H2,1-3H3
InChIKeyHERHAHDWVKRMMK-UHFFFAOYSA-N
XLogP1.03
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.76
LogP ≤ 51.03
H-Bond Donors ≤ 51
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 1-chloro-2-methyl-N-(2-methylsulfonylethyl)butan-2-amine?
The IUPAC name of 1-chloro-2-methyl-N-(2-methylsulfonylethyl)butan-2-amine (CID 65024453) is 1-chloro-2-methyl-N-(2-methylsulfonylethyl)butan-2-amine.
What is the SMILES notation for 1-chloro-2-methyl-N-(2-methylsulfonylethyl)butan-2-amine?
The canonical SMILES for 1-chloro-2-methyl-N-(2-methylsulfonylethyl)butan-2-amine is CCC(C)(CCl)NCCS(C)(=O)=O.
What is the InChIKey of 1-chloro-2-methyl-N-(2-methylsulfonylethyl)butan-2-amine?
The InChIKey is HERHAHDWVKRMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18ClNO2S/c1-4-8(2,7-9)10-5-6-13(3,11)12/h10H,4-7H2,1-3H3.
What are the key properties of 1-chloro-2-methyl-N-(2-methylsulfonylethyl)butan-2-amine?
1-chloro-2-methyl-N-(2-methylsulfonylethyl)butan-2-amine has a molecular weight of 227.76 g/mol, XLogP of 1.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-methyl-N-(2-methylsulfonylethyl)butan-2-amine is sourced from PubChem (CID 65024453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).