N-[1-(4-iodophenyl)ethyl]-1-methylsulfonylpropan-2-amine

C12H18INO2S — CID 64631396

IUPACN-[1-(4-iodophenyl)ethyl]-1-methylsulfonylpropan-2-amine
SMILESCC(CS(C)(=O)=O)NC(C)c1ccc(I)cc1
InChIInChI=1S/C12H18INO2S/c1-9(8-17(3,15)16)14-10(2)11-4-6-12(13)7-5-11/h4-7,9-10,14H,8H2,1-3H3
InChIKeyJRYBPGXJKUNRIJ-UHFFFAOYSA-N
MW367.25 g/mol
LogP2.37
Rot. Bonds5

About N-[1-(4-iodophenyl)ethyl]-1-methylsulfonylpropan-2-amine

N-[1-(4-iodophenyl)ethyl]-1-methylsulfonylpropan-2-amine (PubChem CID 64631396) has the molecular formula C12H18INO2S and a molecular weight of 367.25 g/mol. Its IUPAC name is N-[1-(4-iodophenyl)ethyl]-1-methylsulfonylpropan-2-amine.

Molecular Properties

Compound NameN-[1-(4-iodophenyl)ethyl]-1-methylsulfonylpropan-2-amine
PubChem CID64631396
Molecular FormulaC12H18INO2S
Molecular Weight367.25 g/mol
Exact Mass367.01
IUPAC NameN-[1-(4-iodophenyl)ethyl]-1-methylsulfonylpropan-2-amine
SMILESCC(CS(C)(=O)=O)NC(C)c1ccc(I)cc1
InChIInChI=1S/C12H18INO2S/c1-9(8-17(3,15)16)14-10(2)11-4-6-12(13)7-5-11/h4-7,9-10,14H,8H2,1-3H3
InChIKeyJRYBPGXJKUNRIJ-UHFFFAOYSA-N
XLogP2.37
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.25
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[1-(1-methylsulfonylpropan-2-ylamino)ethyl]phenoxy]acetonitrile
CID 64630998
N-[1-(4-iodophenyl)ethyl]-1-methylsulfanylpropan-2-amine
CID 115721846
N-[1-(3-chloro-4-fluorophenyl)ethyl]-1-methylsulfonylpropan-2-amine
CID 64629577
N-[(1R)-1-(3-fluorophenyl)ethyl]-1-methylsulfonylpropan-2-amine
CID 81369924
1-methylsulfonyl-N-[(1R)-1-pyridin-3-ylethyl]propan-2-amine
CID 81405088
1-methylsulfonyl-N-(1-pyridin-3-ylethyl)propan-2-amine
CID 64631940
3-[1-(1-methylsulfonylpropan-2-ylamino)ethyl]benzenesulfonamide
CID 64629789
N-benzhydryl-1-methylsulfonylpropan-2-amine
CID 64629502
N-[1-(furan-2-yl)ethyl]-1-methylsulfonylpropan-2-amine
CID 64630530
4-[1-(1-ethylsulfonylpropan-2-ylamino)ethyl]benzonitrile
CID 115900826
2-chloro-4-iodo-N-(1-methylsulfonylpropan-2-yl)aniline
CID 64631157
N-[1-(4-iodophenyl)ethyl]-1-(2-methylphenyl)propan-2-amine
CID 63449736

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-iodophenyl)ethyl]-1-methylsulfonylpropan-2-amine?
The IUPAC name of N-[1-(4-iodophenyl)ethyl]-1-methylsulfonylpropan-2-amine (CID 64631396) is N-[1-(4-iodophenyl)ethyl]-1-methylsulfonylpropan-2-amine.
What is the SMILES notation for N-[1-(4-iodophenyl)ethyl]-1-methylsulfonylpropan-2-amine?
The canonical SMILES for N-[1-(4-iodophenyl)ethyl]-1-methylsulfonylpropan-2-amine is CC(CS(C)(=O)=O)NC(C)c1ccc(I)cc1.
What is the InChIKey of N-[1-(4-iodophenyl)ethyl]-1-methylsulfonylpropan-2-amine?
The InChIKey is JRYBPGXJKUNRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18INO2S/c1-9(8-17(3,15)16)14-10(2)11-4-6-12(13)7-5-11/h4-7,9-10,14H,8H2,1-3H3.
What are the key properties of N-[1-(4-iodophenyl)ethyl]-1-methylsulfonylpropan-2-amine?
N-[1-(4-iodophenyl)ethyl]-1-methylsulfonylpropan-2-amine has a molecular weight of 367.25 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-iodophenyl)ethyl]-1-methylsulfonylpropan-2-amine is sourced from PubChem (CID 64631396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).