2-methyl-1-[2-(2-methylimidazol-1-yl)ethylamino]-3-methylsulfanylpropan-2-ol

C11H21N3OS — CID 106247158

IUPAC2-methyl-1-[2-(2-methylimidazol-1-yl)ethylamino]-3-methylsulfanylpropan-2-ol
SMILESCSCC(C)(O)CNCCn1ccnc1C
InChIInChI=1S/C11H21N3OS/c1-10-13-5-7-14(10)6-4-12-8-11(2,15)9-16-3/h5,7,12,15H,4,6,8-9H2,1-3H3
InChIKeyGSPUZALUBKDRGS-UHFFFAOYSA-N
MW243.38 g/mol
LogP0.90
Rot. Bonds7

About 2-methyl-1-[2-(2-methylimidazol-1-yl)ethylamino]-3-methylsulfanylpropan-2-ol

2-methyl-1-[2-(2-methylimidazol-1-yl)ethylamino]-3-methylsulfanylpropan-2-ol (PubChem CID 106247158) has the molecular formula C11H21N3OS and a molecular weight of 243.38 g/mol. Its IUPAC name is 2-methyl-1-[2-(2-methylimidazol-1-yl)ethylamino]-3-methylsulfanylpropan-2-ol.

Molecular Properties

Compound Name2-methyl-1-[2-(2-methylimidazol-1-yl)ethylamino]-3-methylsulfanylpropan-2-ol
PubChem CID106247158
Molecular FormulaC11H21N3OS
Molecular Weight243.38 g/mol
Exact Mass243.14
IUPAC Name2-methyl-1-[2-(2-methylimidazol-1-yl)ethylamino]-3-methylsulfanylpropan-2-ol
SMILESCSCC(C)(O)CNCCn1ccnc1C
InChIInChI=1S/C11H21N3OS/c1-10-13-5-7-14(10)6-4-12-8-11(2,15)9-16-3/h5,7,12,15H,4,6,8-9H2,1-3H3
InChIKeyGSPUZALUBKDRGS-UHFFFAOYSA-N
XLogP0.90
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.38
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-N-[2-(2-methylimidazol-1-yl)ethyl]propan-1-amine
CID 61493565
2-methoxy-2-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]propan-1-amine
CID 104760515
2-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]-3-methylsulfanylpropan-1-amine
CID 63966284
5-[2-(2-methylimidazol-1-yl)ethylamino]pentan-1-ol
CID 107317411
2-(2-methylimidazol-1-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 106429372
3-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]-2-propan-2-ylbutan-1-amine
CID 102905476
5-chloro-N-[2-(2-methylimidazol-1-yl)ethyl]pentan-1-amine
CID 107319925
N-[2-(2-methylimidazol-1-yl)ethyl]pentan-1-amine
CID 61492853
3-methyl-3-[2-(2-methylimidazol-1-yl)ethylamino]pentan-1-ol
CID 106175493
4-[[2-(2-methylimidazol-1-yl)ethylamino]methyl]phenol
CID 114331892
2,2-dimethyl-3-(2-methylimidazol-1-yl)-N-propylpropan-1-amine
CID 79620191
6-iodo-N-[2-(2-methylimidazol-1-yl)ethyl]hexan-1-amine
CID 107844722

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(2-methylimidazol-1-yl)ethylamino]-3-methylsulfanylpropan-2-ol?
The IUPAC name of 2-methyl-1-[2-(2-methylimidazol-1-yl)ethylamino]-3-methylsulfanylpropan-2-ol (CID 106247158) is 2-methyl-1-[2-(2-methylimidazol-1-yl)ethylamino]-3-methylsulfanylpropan-2-ol.
What is the SMILES notation for 2-methyl-1-[2-(2-methylimidazol-1-yl)ethylamino]-3-methylsulfanylpropan-2-ol?
The canonical SMILES for 2-methyl-1-[2-(2-methylimidazol-1-yl)ethylamino]-3-methylsulfanylpropan-2-ol is CSCC(C)(O)CNCCn1ccnc1C.
What is the InChIKey of 2-methyl-1-[2-(2-methylimidazol-1-yl)ethylamino]-3-methylsulfanylpropan-2-ol?
The InChIKey is GSPUZALUBKDRGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3OS/c1-10-13-5-7-14(10)6-4-12-8-11(2,15)9-16-3/h5,7,12,15H,4,6,8-9H2,1-3H3.
What are the key properties of 2-methyl-1-[2-(2-methylimidazol-1-yl)ethylamino]-3-methylsulfanylpropan-2-ol?
2-methyl-1-[2-(2-methylimidazol-1-yl)ethylamino]-3-methylsulfanylpropan-2-ol has a molecular weight of 243.38 g/mol, XLogP of 0.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(2-methylimidazol-1-yl)ethylamino]-3-methylsulfanylpropan-2-ol is sourced from PubChem (CID 106247158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).