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

C13H20INS — CID 115726027

IUPACN-[1-(4-iodophenyl)ethyl]-2-methyl-2-methylsulfanylpropan-1-amine
SMILESCSC(C)(C)CNC(C)c1ccc(I)cc1
InChIInChI=1S/C13H20INS/c1-10(15-9-13(2,3)16-4)11-5-7-12(14)8-6-11/h5-8,10,15H,9H2,1-4H3
InChIKeyQUNRCIDLMGWBSY-UHFFFAOYSA-N
MW349.28 g/mol
LogP4.08
Rot. Bonds5

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

N-[1-(4-iodophenyl)ethyl]-2-methyl-2-methylsulfanylpropan-1-amine (PubChem CID 115726027) has the molecular formula C13H20INS and a molecular weight of 349.28 g/mol. Its IUPAC name is N-[1-(4-iodophenyl)ethyl]-2-methyl-2-methylsulfanylpropan-1-amine.

Molecular Properties

Compound NameN-[1-(4-iodophenyl)ethyl]-2-methyl-2-methylsulfanylpropan-1-amine
PubChem CID115726027
Molecular FormulaC13H20INS
Molecular Weight349.28 g/mol
Exact Mass349.04
IUPAC NameN-[1-(4-iodophenyl)ethyl]-2-methyl-2-methylsulfanylpropan-1-amine
SMILESCSC(C)(C)CNC(C)c1ccc(I)cc1
InChIInChI=1S/C13H20INS/c1-10(15-9-13(2,3)16-4)11-5-7-12(14)8-6-11/h5-8,10,15H,9H2,1-4H3
InChIKeyQUNRCIDLMGWBSY-UHFFFAOYSA-N
XLogP4.08
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.28
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(4-methoxyphenyl)ethyl]-2-methyl-2-methylsulfanylpropan-1-amine
CID 113262472
2-methyl-2-methylsulfanyl-N-(1-pyridin-4-ylethyl)propan-1-amine
CID 115664278
2,2,2-trifluoro-N-[1-(4-iodophenyl)ethyl]ethanamine
CID 43755062
N-[1-(4-iodophenyl)ethyl]-2-methoxy-2-methylpropan-1-amine
CID 115728734
N-[1-(4-iodophenyl)ethyl]-2-methyl-2-phenylpropan-1-amine
CID 63451569
N-[1-(1-ethylpyrazol-4-yl)ethyl]-2-methyl-2-methylsulfanylpropan-1-amine
CID 115725978
N-[1-(4-iodophenyl)ethyl]-1-methylsulfanylpropan-2-amine
CID 115721846
2-[1-(4-iodophenyl)ethylamino]acetic acid
CID 43774198
(1R)-1-(4-iodophenyl)-N-(2-methoxyethyl)ethanamine
CID 93281051
1-(4-iodophenyl)-N-[(4-methylphenyl)methyl]ethanamine
CID 43765203
3-[1-(4-iodophenyl)ethylamino]propane-1,2-diol
CID 66175909
N-[1-(4-iodophenyl)ethyl]hexan-1-amine
CID 43769665

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-iodophenyl)ethyl]-2-methyl-2-methylsulfanylpropan-1-amine?
The IUPAC name of N-[1-(4-iodophenyl)ethyl]-2-methyl-2-methylsulfanylpropan-1-amine (CID 115726027) is N-[1-(4-iodophenyl)ethyl]-2-methyl-2-methylsulfanylpropan-1-amine.
What is the SMILES notation for N-[1-(4-iodophenyl)ethyl]-2-methyl-2-methylsulfanylpropan-1-amine?
The canonical SMILES for N-[1-(4-iodophenyl)ethyl]-2-methyl-2-methylsulfanylpropan-1-amine is CSC(C)(C)CNC(C)c1ccc(I)cc1.
What is the InChIKey of N-[1-(4-iodophenyl)ethyl]-2-methyl-2-methylsulfanylpropan-1-amine?
The InChIKey is QUNRCIDLMGWBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20INS/c1-10(15-9-13(2,3)16-4)11-5-7-12(14)8-6-11/h5-8,10,15H,9H2,1-4H3.
What are the key properties of N-[1-(4-iodophenyl)ethyl]-2-methyl-2-methylsulfanylpropan-1-amine?
N-[1-(4-iodophenyl)ethyl]-2-methyl-2-methylsulfanylpropan-1-amine has a molecular weight of 349.28 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-iodophenyl)ethyl]-2-methyl-2-methylsulfanylpropan-1-amine is sourced from PubChem (CID 115726027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).