N-(2-bromoethyl)-2-methylsulfonyl-N-propan-2-ylaniline

C12H18BrNO2S — CID 80671892

IUPACN-(2-bromoethyl)-2-methylsulfonyl-N-propan-2-ylaniline
SMILESCC(C)N(CCBr)c1ccccc1S(C)(=O)=O
InChIInChI=1S/C12H18BrNO2S/c1-10(2)14(9-8-13)11-6-4-5-7-12(11)17(3,15)16/h4-7,10H,8-9H2,1-3H3
InChIKeyPZXJJZKQBPRPHM-UHFFFAOYSA-N
MW320.25 g/mol
LogP2.70
Rot. Bonds5

About N-(2-bromoethyl)-2-methylsulfonyl-N-propan-2-ylaniline

N-(2-bromoethyl)-2-methylsulfonyl-N-propan-2-ylaniline (PubChem CID 80671892) has the molecular formula C12H18BrNO2S and a molecular weight of 320.25 g/mol. Its IUPAC name is N-(2-bromoethyl)-2-methylsulfonyl-N-propan-2-ylaniline.

Molecular Properties

Compound NameN-(2-bromoethyl)-2-methylsulfonyl-N-propan-2-ylaniline
PubChem CID80671892
Molecular FormulaC12H18BrNO2S
Molecular Weight320.25 g/mol
Exact Mass319.02
IUPAC NameN-(2-bromoethyl)-2-methylsulfonyl-N-propan-2-ylaniline
SMILESCC(C)N(CCBr)c1ccccc1S(C)(=O)=O
InChIInChI=1S/C12H18BrNO2S/c1-10(2)14(9-8-13)11-6-4-5-7-12(11)17(3,15)16/h4-7,10H,8-9H2,1-3H3
InChIKeyPZXJJZKQBPRPHM-UHFFFAOYSA-N
XLogP2.70
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.25
LogP ≤ 52.70
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-bromoethyl)-2-methylsulfonyl-N-propan-2-ylaniline?
The IUPAC name of N-(2-bromoethyl)-2-methylsulfonyl-N-propan-2-ylaniline (CID 80671892) is N-(2-bromoethyl)-2-methylsulfonyl-N-propan-2-ylaniline.
What is the SMILES notation for N-(2-bromoethyl)-2-methylsulfonyl-N-propan-2-ylaniline?
The canonical SMILES for N-(2-bromoethyl)-2-methylsulfonyl-N-propan-2-ylaniline is CC(C)N(CCBr)c1ccccc1S(C)(=O)=O.
What is the InChIKey of N-(2-bromoethyl)-2-methylsulfonyl-N-propan-2-ylaniline?
The InChIKey is PZXJJZKQBPRPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO2S/c1-10(2)14(9-8-13)11-6-4-5-7-12(11)17(3,15)16/h4-7,10H,8-9H2,1-3H3.
What are the key properties of N-(2-bromoethyl)-2-methylsulfonyl-N-propan-2-ylaniline?
N-(2-bromoethyl)-2-methylsulfonyl-N-propan-2-ylaniline has a molecular weight of 320.25 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-2-methylsulfonyl-N-propan-2-ylaniline is sourced from PubChem (CID 80671892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).