2-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]-3-methylsulfanylpropan-1-amine

C11H21N3S — CID 63966284

IUPAC2-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]-3-methylsulfanylpropan-1-amine
SMILESCSCC(C)CNCCn1ccnc1C
InChIInChI=1S/C11H21N3S/c1-10(9-15-3)8-12-4-6-14-7-5-13-11(14)2/h5,7,10,12H,4,6,8-9H2,1-3H3
InChIKeyAHTQGHKBOLOSRE-UHFFFAOYSA-N
MW227.38 g/mol
LogP1.78
Rot. Bonds7

About 2-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]-3-methylsulfanylpropan-1-amine

2-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]-3-methylsulfanylpropan-1-amine (PubChem CID 63966284) has the molecular formula C11H21N3S and a molecular weight of 227.38 g/mol. Its IUPAC name is 2-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]-3-methylsulfanylpropan-1-amine.

Molecular Properties

Compound Name2-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]-3-methylsulfanylpropan-1-amine
PubChem CID63966284
Molecular FormulaC11H21N3S
Molecular Weight227.38 g/mol
Exact Mass227.15
IUPAC Name2-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]-3-methylsulfanylpropan-1-amine
SMILESCSCC(C)CNCCn1ccnc1C
InChIInChI=1S/C11H21N3S/c1-10(9-15-3)8-12-4-6-14-7-5-13-11(14)2/h5,7,10,12H,4,6,8-9H2,1-3H3
InChIKeyAHTQGHKBOLOSRE-UHFFFAOYSA-N
XLogP1.78
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.38
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]-3-methylsulfanylpropan-1-amine?
The IUPAC name of 2-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]-3-methylsulfanylpropan-1-amine (CID 63966284) is 2-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]-3-methylsulfanylpropan-1-amine.
What is the SMILES notation for 2-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]-3-methylsulfanylpropan-1-amine?
The canonical SMILES for 2-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]-3-methylsulfanylpropan-1-amine is CSCC(C)CNCCn1ccnc1C.
What is the InChIKey of 2-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]-3-methylsulfanylpropan-1-amine?
The InChIKey is AHTQGHKBOLOSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3S/c1-10(9-15-3)8-12-4-6-14-7-5-13-11(14)2/h5,7,10,12H,4,6,8-9H2,1-3H3.
What are the key properties of 2-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]-3-methylsulfanylpropan-1-amine?
2-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]-3-methylsulfanylpropan-1-amine has a molecular weight of 227.38 g/mol, XLogP of 1.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]-3-methylsulfanylpropan-1-amine is sourced from PubChem (CID 63966284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).