2-(chloromethyl)-N-(2-propan-2-ylsulfonylethyl)aniline

C12H18ClNO2S — CID 106730988

IUPAC2-(chloromethyl)-N-(2-propan-2-ylsulfonylethyl)aniline
SMILESCC(C)S(=O)(=O)CCNc1ccccc1CCl
InChIInChI=1S/C12H18ClNO2S/c1-10(2)17(15,16)8-7-14-12-6-4-3-5-11(12)9-13/h3-6,10,14H,7-9H2,1-2H3
InChIKeyUYJHTMPNLMSDNG-UHFFFAOYSA-N
MW275.80 g/mol
LogP2.66
Rot. Bonds6

About 2-(chloromethyl)-N-(2-propan-2-ylsulfonylethyl)aniline

2-(chloromethyl)-N-(2-propan-2-ylsulfonylethyl)aniline (PubChem CID 106730988) has the molecular formula C12H18ClNO2S and a molecular weight of 275.80 g/mol. Its IUPAC name is 2-(chloromethyl)-N-(2-propan-2-ylsulfonylethyl)aniline.

Molecular Properties

Compound Name2-(chloromethyl)-N-(2-propan-2-ylsulfonylethyl)aniline
PubChem CID106730988
Molecular FormulaC12H18ClNO2S
Molecular Weight275.80 g/mol
Exact Mass275.07
IUPAC Name2-(chloromethyl)-N-(2-propan-2-ylsulfonylethyl)aniline
SMILESCC(C)S(=O)(=O)CCNc1ccccc1CCl
InChIInChI=1S/C12H18ClNO2S/c1-10(2)17(15,16)8-7-14-12-6-4-3-5-11(12)9-13/h3-6,10,14H,7-9H2,1-2H3
InChIKeyUYJHTMPNLMSDNG-UHFFFAOYSA-N
XLogP2.66
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.80
LogP ≤ 52.66
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-(methoxymethyl)-N-(2-propan-2-ylsulfonylethyl)aniline
CID 106723452
N-(2-tert-butylsulfonylethyl)-2-(chloromethyl)aniline
CID 106730990
2-(chloromethyl)-N-(2-propylsulfonylethyl)aniline
CID 106730989
2-(chloromethyl)-N-(3-methylsulfonylpropyl)aniline
CID 65023518
N-(2-propan-2-ylsulfonylethyl)-2-(trifluoromethoxy)aniline
CID 106723037
2,5-dimethyl-N-(2-propan-2-ylsulfonylethyl)aniline
CID 106723108
N-(2-propan-2-ylsulfonylethyl)-5,6,7,8-tetrahydronaphthalen-1-amine
CID 106722965
1-phenyl-N-(2-propan-2-ylsulfonylethyl)ethanamine
CID 103912531
2-phenyl-N-(2-propan-2-ylsulfonylethyl)propan-2-amine
CID 113251242
2-(chloromethyl)-N-(3-methoxy-3-methylbutyl)aniline
CID 103037176
2-chloro-6-fluoro-N-(2-propan-2-ylsulfonylethyl)aniline
CID 106724550
N-[2-(chloromethyl)phenyl]-1,1-difluoromethanesulfonamide
CID 65030893

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-N-(2-propan-2-ylsulfonylethyl)aniline?
The IUPAC name of 2-(chloromethyl)-N-(2-propan-2-ylsulfonylethyl)aniline (CID 106730988) is 2-(chloromethyl)-N-(2-propan-2-ylsulfonylethyl)aniline.
What is the SMILES notation for 2-(chloromethyl)-N-(2-propan-2-ylsulfonylethyl)aniline?
The canonical SMILES for 2-(chloromethyl)-N-(2-propan-2-ylsulfonylethyl)aniline is CC(C)S(=O)(=O)CCNc1ccccc1CCl.
What is the InChIKey of 2-(chloromethyl)-N-(2-propan-2-ylsulfonylethyl)aniline?
The InChIKey is UYJHTMPNLMSDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO2S/c1-10(2)17(15,16)8-7-14-12-6-4-3-5-11(12)9-13/h3-6,10,14H,7-9H2,1-2H3.
What are the key properties of 2-(chloromethyl)-N-(2-propan-2-ylsulfonylethyl)aniline?
2-(chloromethyl)-N-(2-propan-2-ylsulfonylethyl)aniline has a molecular weight of 275.80 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-N-(2-propan-2-ylsulfonylethyl)aniline is sourced from PubChem (CID 106730988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).