2-[2-(3,4-dimethylphenyl)ethyl]-N-methylthiiran-2-amine

C13H19NS — CID 134172754

IUPAC2-[2-(3,4-dimethylphenyl)ethyl]-N-methylthiiran-2-amine
SMILESCNC1(CCc2ccc(C)c(C)c2)CS1
InChIInChI=1S/C13H19NS/c1-10-4-5-12(8-11(10)2)6-7-13(14-3)9-15-13/h4-5,8,14H,6-7,9H2,1-3H3
InChIKeyUQBOYIHFJRPXMC-UHFFFAOYSA-N
MW221.37 g/mol
LogP2.90
Rot. Bonds4

About 2-[2-(3,4-dimethylphenyl)ethyl]-N-methylthiiran-2-amine

2-[2-(3,4-dimethylphenyl)ethyl]-N-methylthiiran-2-amine (PubChem CID 134172754) has the molecular formula C13H19NS and a molecular weight of 221.37 g/mol. Its IUPAC name is 2-[2-(3,4-dimethylphenyl)ethyl]-N-methylthiiran-2-amine.

Molecular Properties

Compound Name2-[2-(3,4-dimethylphenyl)ethyl]-N-methylthiiran-2-amine
PubChem CID134172754
Molecular FormulaC13H19NS
Molecular Weight221.37 g/mol
Exact Mass221.12
IUPAC Name2-[2-(3,4-dimethylphenyl)ethyl]-N-methylthiiran-2-amine
SMILESCNC1(CCc2ccc(C)c(C)c2)CS1
InChIInChI=1S/C13H19NS/c1-10-4-5-12(8-11(10)2)6-7-13(14-3)9-15-13/h4-5,8,14H,6-7,9H2,1-3H3
InChIKeyUQBOYIHFJRPXMC-UHFFFAOYSA-N
XLogP2.90
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.37
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3,4-dimethylphenyl)ethyl]cyclopropan-1-amine
CID 83684647
2-[1-[2-(3,4-dimethylphenyl)ethyl]cyclohexyl]-N-methylethanamine
CID 65303462
2-[1-[2-(3,4-dimethylphenyl)ethyl]cyclopentyl]-N-ethylethanamine
CID 65303868
N'-[2-(3,4-dimethylphenyl)ethyl]methanediamine
CID 115225997
4-[(3,4-dimethylphenyl)methyl]-3H-pyrrole
CID 160547362
[1-[[2-(3,4-dimethylphenyl)ethylamino]methyl]cyclopropyl]methanol
CID 115243618
N-[2-(3,4-dimethylphenyl)ethyl]cyclohexanamine
CID 62551613
2-(3,4-dimethylphenyl)-N-ethylethanamine;ethane;molecular hydrogen
CID 145215034
2-(3,4-dimethylphenyl)-N-[(4-methylphenyl)methyl]ethanamine
CID 144851881
4-(3-chloro-4-methylpentyl)-1,2-dimethylbenzene
CID 63461673
1,2-dimethyl-4-octylbenzene
CID 14044616
4-(3,4-dimethylphenyl)butan-1-amine
CID 19797655

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethylphenyl)ethyl]-N-methylthiiran-2-amine?
The IUPAC name of 2-[2-(3,4-dimethylphenyl)ethyl]-N-methylthiiran-2-amine (CID 134172754) is 2-[2-(3,4-dimethylphenyl)ethyl]-N-methylthiiran-2-amine.
What is the SMILES notation for 2-[2-(3,4-dimethylphenyl)ethyl]-N-methylthiiran-2-amine?
The canonical SMILES for 2-[2-(3,4-dimethylphenyl)ethyl]-N-methylthiiran-2-amine is CNC1(CCc2ccc(C)c(C)c2)CS1.
What is the InChIKey of 2-[2-(3,4-dimethylphenyl)ethyl]-N-methylthiiran-2-amine?
The InChIKey is UQBOYIHFJRPXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NS/c1-10-4-5-12(8-11(10)2)6-7-13(14-3)9-15-13/h4-5,8,14H,6-7,9H2,1-3H3.
What are the key properties of 2-[2-(3,4-dimethylphenyl)ethyl]-N-methylthiiran-2-amine?
2-[2-(3,4-dimethylphenyl)ethyl]-N-methylthiiran-2-amine has a molecular weight of 221.37 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethylphenyl)ethyl]-N-methylthiiran-2-amine is sourced from PubChem (CID 134172754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).