2-(chloromethyl)-N-(2-propylsulfonylethyl)aniline

C12H18ClNO2S — CID 106730989

IUPAC2-(chloromethyl)-N-(2-propylsulfonylethyl)aniline
SMILESCCCS(=O)(=O)CCNc1ccccc1CCl
InChIInChI=1S/C12H18ClNO2S/c1-2-8-17(15,16)9-7-14-12-6-4-3-5-11(12)10-13/h3-6,14H,2,7-10H2,1H3
InChIKeySXVRKCHZWJCNKV-UHFFFAOYSA-N
MW275.80 g/mol
LogP2.66
Rot. Bonds7

About 2-(chloromethyl)-N-(2-propylsulfonylethyl)aniline

2-(chloromethyl)-N-(2-propylsulfonylethyl)aniline (PubChem CID 106730989) has the molecular formula C12H18ClNO2S and a molecular weight of 275.80 g/mol. Its IUPAC name is 2-(chloromethyl)-N-(2-propylsulfonylethyl)aniline.

Molecular Properties

Compound Name2-(chloromethyl)-N-(2-propylsulfonylethyl)aniline
PubChem CID106730989
Molecular FormulaC12H18ClNO2S
Molecular Weight275.80 g/mol
Exact Mass275.07
IUPAC Name2-(chloromethyl)-N-(2-propylsulfonylethyl)aniline
SMILESCCCS(=O)(=O)CCNc1ccccc1CCl
InChIInChI=1S/C12H18ClNO2S/c1-2-8-17(15,16)9-7-14-12-6-4-3-5-11(12)10-13/h3-6,14H,2,7-10H2,1H3
InChIKeySXVRKCHZWJCNKV-UHFFFAOYSA-N
XLogP2.66
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
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

N-(2-tert-butylsulfonylethyl)-2-(chloromethyl)aniline
CID 106730990
2-(chloromethyl)-N-(2-propan-2-ylsulfonylethyl)aniline
CID 106730988
2-(chloromethyl)-N-(3-methylsulfonylpropyl)aniline
CID 65023518
2-(2-propylanilino)ethanesulfonamide
CID 114384948
2-(chloromethyl)-N-(3-methoxy-3-methylbutyl)aniline
CID 103037176
4-chloro-N-(2-propylsulfonylethyl)aniline
CID 106513312
2,6-dibromo-N-(2-propylsulfonylethyl)aniline
CID 107599018
2-[2-(2-chloroethylsulfonyl)ethylamino]benzoic acid
CID 173307369
N-(2-chloroethyl)-2-propylsulfonylethanamine
CID 106730959
4-chloro-2-(2-propylsulfonylethylamino)benzonitrile
CID 106723842
N-[2-(chloromethyl)phenyl]-1,1-difluoromethanesulfonamide
CID 65030893
4-butyl-N-(2-propylsulfonylethyl)aniline
CID 106723202

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-N-(2-propylsulfonylethyl)aniline?
The IUPAC name of 2-(chloromethyl)-N-(2-propylsulfonylethyl)aniline (CID 106730989) is 2-(chloromethyl)-N-(2-propylsulfonylethyl)aniline.
What is the SMILES notation for 2-(chloromethyl)-N-(2-propylsulfonylethyl)aniline?
The canonical SMILES for 2-(chloromethyl)-N-(2-propylsulfonylethyl)aniline is CCCS(=O)(=O)CCNc1ccccc1CCl.
What is the InChIKey of 2-(chloromethyl)-N-(2-propylsulfonylethyl)aniline?
The InChIKey is SXVRKCHZWJCNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO2S/c1-2-8-17(15,16)9-7-14-12-6-4-3-5-11(12)10-13/h3-6,14H,2,7-10H2,1H3.
What are the key properties of 2-(chloromethyl)-N-(2-propylsulfonylethyl)aniline?
2-(chloromethyl)-N-(2-propylsulfonylethyl)aniline has a molecular weight of 275.80 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-N-(2-propylsulfonylethyl)aniline is sourced from PubChem (CID 106730989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).