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

C12H18INS — CID 115721846

IUPACN-[1-(4-iodophenyl)ethyl]-1-methylsulfanylpropan-2-amine
SMILESCSCC(C)NC(C)c1ccc(I)cc1
InChIInChI=1S/C12H18INS/c1-9(8-15-3)14-10(2)11-4-6-12(13)7-5-11/h4-7,9-10,14H,8H2,1-3H3
InChIKeyNRTHTDIEHGXDGI-UHFFFAOYSA-N
MW335.25 g/mol
LogP3.69
Rot. Bonds5

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

N-[1-(4-iodophenyl)ethyl]-1-methylsulfanylpropan-2-amine (PubChem CID 115721846) has the molecular formula C12H18INS and a molecular weight of 335.25 g/mol. Its IUPAC name is N-[1-(4-iodophenyl)ethyl]-1-methylsulfanylpropan-2-amine.

Molecular Properties

Compound NameN-[1-(4-iodophenyl)ethyl]-1-methylsulfanylpropan-2-amine
PubChem CID115721846
Molecular FormulaC12H18INS
Molecular Weight335.25 g/mol
Exact Mass335.02
IUPAC NameN-[1-(4-iodophenyl)ethyl]-1-methylsulfanylpropan-2-amine
SMILESCSCC(C)NC(C)c1ccc(I)cc1
InChIInChI=1S/C12H18INS/c1-9(8-15-3)14-10(2)11-4-6-12(13)7-5-11/h4-7,9-10,14H,8H2,1-3H3
InChIKeyNRTHTDIEHGXDGI-UHFFFAOYSA-N
XLogP3.69
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.25
LogP ≤ 53.69
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

1-methylsulfanyl-N-[1-(4-propan-2-ylphenyl)ethyl]propan-2-amine
CID 113261798
N-[1-[4-(difluoromethoxy)phenyl]ethyl]-1-methylsulfanylpropan-2-amine
CID 115663811
N-[1-(4-iodophenyl)ethyl]-1-methylsulfonylpropan-2-amine
CID 64631396
N,N-dimethyl-4-[1-(1-methylsulfanylpropan-2-ylamino)ethyl]benzenesulfonamide
CID 115677186
N-[1-(4-iodophenyl)ethyl]-1-(2-methylphenyl)propan-2-amine
CID 63449736
N-[1-(4-iodophenyl)ethyl]-1-morpholin-4-ylpropan-2-amine
CID 43779473
N-[1-(6-methoxynaphthalen-2-yl)ethyl]-1-methylsulfanylpropan-2-amine
CID 115663810
1-ethylsulfanyl-N-[1-(4-methylsulfanylphenyl)ethyl]propan-2-amine
CID 113247045
1-(3-chlorophenyl)-N-[1-(4-iodophenyl)ethyl]propan-2-amine
CID 43783490
N-[1-(4-iodophenyl)ethyl]-2-methyl-2-methylsulfanylpropan-1-amine
CID 115726027
N-[1-(4-chlorophenyl)ethyl]-1-ethylsulfanylpropan-2-amine
CID 115725719
2-N-[1-(4-iodophenyl)ethyl]-1-N,1-N,3-trimethylbutane-1,2-diamine
CID 54953620

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-iodophenyl)ethyl]-1-methylsulfanylpropan-2-amine?
The IUPAC name of N-[1-(4-iodophenyl)ethyl]-1-methylsulfanylpropan-2-amine (CID 115721846) is N-[1-(4-iodophenyl)ethyl]-1-methylsulfanylpropan-2-amine.
What is the SMILES notation for N-[1-(4-iodophenyl)ethyl]-1-methylsulfanylpropan-2-amine?
The canonical SMILES for N-[1-(4-iodophenyl)ethyl]-1-methylsulfanylpropan-2-amine is CSCC(C)NC(C)c1ccc(I)cc1.
What is the InChIKey of N-[1-(4-iodophenyl)ethyl]-1-methylsulfanylpropan-2-amine?
The InChIKey is NRTHTDIEHGXDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18INS/c1-9(8-15-3)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-methylsulfanylpropan-2-amine?
N-[1-(4-iodophenyl)ethyl]-1-methylsulfanylpropan-2-amine has a molecular weight of 335.25 g/mol, XLogP of 3.69, 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]-1-methylsulfanylpropan-2-amine is sourced from PubChem (CID 115721846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).