3-(1-chloroethylsulfonyl)-1-(2-methylphenyl)propan-1-amine

C12H18ClNO2S — CID 139790422

IUPAC3-(1-chloroethylsulfonyl)-1-(2-methylphenyl)propan-1-amine
SMILESCc1ccccc1C(N)CCS(=O)(=O)C(C)Cl
InChIInChI=1S/C12H18ClNO2S/c1-9-5-3-4-6-11(9)12(14)7-8-17(15,16)10(2)13/h3-6,10,12H,7-8,14H2,1-2H3
InChIKeyMVCDKZVPOXNYMI-UHFFFAOYSA-N
MW275.80 g/mol
LogP2.38
Rot. Bonds5

About 3-(1-chloroethylsulfonyl)-1-(2-methylphenyl)propan-1-amine

3-(1-chloroethylsulfonyl)-1-(2-methylphenyl)propan-1-amine (PubChem CID 139790422) has the molecular formula C12H18ClNO2S and a molecular weight of 275.80 g/mol. Its IUPAC name is 3-(1-chloroethylsulfonyl)-1-(2-methylphenyl)propan-1-amine.

Molecular Properties

Compound Name3-(1-chloroethylsulfonyl)-1-(2-methylphenyl)propan-1-amine
PubChem CID139790422
Molecular FormulaC12H18ClNO2S
Molecular Weight275.80 g/mol
Exact Mass275.07
IUPAC Name3-(1-chloroethylsulfonyl)-1-(2-methylphenyl)propan-1-amine
SMILESCc1ccccc1C(N)CCS(=O)(=O)C(C)Cl
InChIInChI=1S/C12H18ClNO2S/c1-9-5-3-4-6-11(9)12(14)7-8-17(15,16)10(2)13/h3-6,10,12H,7-8,14H2,1-2H3
InChIKeyMVCDKZVPOXNYMI-UHFFFAOYSA-N
XLogP2.38
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.80
LogP ≤ 52.38
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 3-(1-chloroethylsulfonyl)-1-(2-methylphenyl)propan-1-amine?
The IUPAC name of 3-(1-chloroethylsulfonyl)-1-(2-methylphenyl)propan-1-amine (CID 139790422) is 3-(1-chloroethylsulfonyl)-1-(2-methylphenyl)propan-1-amine.
What is the SMILES notation for 3-(1-chloroethylsulfonyl)-1-(2-methylphenyl)propan-1-amine?
The canonical SMILES for 3-(1-chloroethylsulfonyl)-1-(2-methylphenyl)propan-1-amine is Cc1ccccc1C(N)CCS(=O)(=O)C(C)Cl.
What is the InChIKey of 3-(1-chloroethylsulfonyl)-1-(2-methylphenyl)propan-1-amine?
The InChIKey is MVCDKZVPOXNYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO2S/c1-9-5-3-4-6-11(9)12(14)7-8-17(15,16)10(2)13/h3-6,10,12H,7-8,14H2,1-2H3.
What are the key properties of 3-(1-chloroethylsulfonyl)-1-(2-methylphenyl)propan-1-amine?
3-(1-chloroethylsulfonyl)-1-(2-methylphenyl)propan-1-amine has a molecular weight of 275.80 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-chloroethylsulfonyl)-1-(2-methylphenyl)propan-1-amine is sourced from PubChem (CID 139790422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).