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

C8H17Cl2NO2S — CID 107867012

IUPAC1-chloro-2-(chloromethyl)-N-(2-methylsulfonylethyl)butan-2-amine
SMILESCCC(CCl)(CCl)NCCS(C)(=O)=O
InChIInChI=1S/C8H17Cl2NO2S/c1-3-8(6-9,7-10)11-4-5-14(2,12)13/h11H,3-7H2,1-2H3
InChIKeyQXTVBKJUUXWYMU-UHFFFAOYSA-N
MW262.20 g/mol
LogP1.25
Rot. Bonds7

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

1-chloro-2-(chloromethyl)-N-(2-methylsulfonylethyl)butan-2-amine (PubChem CID 107867012) has the molecular formula C8H17Cl2NO2S and a molecular weight of 262.20 g/mol. Its IUPAC name is 1-chloro-2-(chloromethyl)-N-(2-methylsulfonylethyl)butan-2-amine.

Molecular Properties

Compound Name1-chloro-2-(chloromethyl)-N-(2-methylsulfonylethyl)butan-2-amine
PubChem CID107867012
Molecular FormulaC8H17Cl2NO2S
Molecular Weight262.20 g/mol
Exact Mass261.04
IUPAC Name1-chloro-2-(chloromethyl)-N-(2-methylsulfonylethyl)butan-2-amine
SMILESCCC(CCl)(CCl)NCCS(C)(=O)=O
InChIInChI=1S/C8H17Cl2NO2S/c1-3-8(6-9,7-10)11-4-5-14(2,12)13/h11H,3-7H2,1-2H3
InChIKeyQXTVBKJUUXWYMU-UHFFFAOYSA-N
XLogP1.25
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.20
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-2-(2-methylsulfonylethylamino)butan-1-ol
CID 62517259
1-chloro-2-methyl-N-(2-methylsulfonylethyl)butan-2-amine
CID 65024453
3-(chloromethyl)-N-(2-propylsulfonylethyl)pentan-3-amine
CID 106731053
2-methyl-N-(2-methylsulfonylethyl)butan-2-amine
CID 60915670
N-[1-chloro-2-(chloromethyl)butan-2-yl]heptan-1-amine
CID 107867089
1-chloro-2-(chloromethyl)-N-(3,3,3-trifluoropropyl)butan-2-amine
CID 107867224
3,3-bis(chloromethyl)-1-methylsulfonylpentane
CID 79447234
3-(chloromethyl)-N-(3-methylbutyl)pentan-3-amine
CID 65030260
N-(2-butoxyethyl)-1-chloro-2-(chloromethyl)butan-2-amine
CID 107867237
2-(2-tert-butylsulfonylethylamino)-2-ethylpropane-1,3-diol
CID 107865483
1-chloro-2-methyl-N-(2-propylsulfonylethyl)butan-2-amine
CID 106731043
N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-methoxyethanesulfonamide
CID 107868392

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(chloromethyl)-N-(2-methylsulfonylethyl)butan-2-amine?
The IUPAC name of 1-chloro-2-(chloromethyl)-N-(2-methylsulfonylethyl)butan-2-amine (CID 107867012) is 1-chloro-2-(chloromethyl)-N-(2-methylsulfonylethyl)butan-2-amine.
What is the SMILES notation for 1-chloro-2-(chloromethyl)-N-(2-methylsulfonylethyl)butan-2-amine?
The canonical SMILES for 1-chloro-2-(chloromethyl)-N-(2-methylsulfonylethyl)butan-2-amine is CCC(CCl)(CCl)NCCS(C)(=O)=O.
What is the InChIKey of 1-chloro-2-(chloromethyl)-N-(2-methylsulfonylethyl)butan-2-amine?
The InChIKey is QXTVBKJUUXWYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17Cl2NO2S/c1-3-8(6-9,7-10)11-4-5-14(2,12)13/h11H,3-7H2,1-2H3.
What are the key properties of 1-chloro-2-(chloromethyl)-N-(2-methylsulfonylethyl)butan-2-amine?
1-chloro-2-(chloromethyl)-N-(2-methylsulfonylethyl)butan-2-amine has a molecular weight of 262.20 g/mol, XLogP of 1.25, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(chloromethyl)-N-(2-methylsulfonylethyl)butan-2-amine is sourced from PubChem (CID 107867012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).