2-(2-methyl-1,3-dioxolan-2-yl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine

C12H19NO2S — CID 104624941

IUPAC2-(2-methyl-1,3-dioxolan-2-yl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine
SMILESCc1ccsc1CNCCC1(C)OCCO1
InChIInChI=1S/C12H19NO2S/c1-10-3-8-16-11(10)9-13-5-4-12(2)14-6-7-15-12/h3,8,13H,4-7,9H2,1-2H3
InChIKeyGWRZZBHZQUZUGM-UHFFFAOYSA-N
MW241.36 g/mol
LogP2.30
Rot. Bonds5

About 2-(2-methyl-1,3-dioxolan-2-yl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine

2-(2-methyl-1,3-dioxolan-2-yl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine (PubChem CID 104624941) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is 2-(2-methyl-1,3-dioxolan-2-yl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-(2-methyl-1,3-dioxolan-2-yl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine
PubChem CID104624941
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Name2-(2-methyl-1,3-dioxolan-2-yl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine
SMILESCc1ccsc1CNCCC1(C)OCCO1
InChIInChI=1S/C12H19NO2S/c1-10-3-8-16-11(10)9-13-5-4-12(2)14-6-7-15-12/h3,8,13H,4-7,9H2,1-2H3
InChIKeyGWRZZBHZQUZUGM-UHFFFAOYSA-N
XLogP2.30
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 52.30
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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Related Compounds

2-(3-methylazetidin-3-yl)oxy-N-[(3-methylthiophen-2-yl)methyl]ethanamine
CID 102657001
1-(2,2-dimethyl-1,3-dioxolan-4-yl)-N-[(3-methylthiophen-2-yl)methyl]methanamine
CID 107386192
2-methoxy-N-[(3-methylthiophen-2-yl)methyl]ethanamine
CID 4720503
N-[(3-methylthiophen-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 115584881
2-(3,6-dihydro-2H-pyran-4-yl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine
CID 115763792
4,4-dimethyl-1-[[(3-methylthiophen-2-yl)methylamino]methyl]cyclohexan-1-ol
CID 65115591
N-[(3-methylthiophen-2-yl)methyl]-2-propylsulfanylethanamine
CID 62579245
N-[[1-(aminomethyl)cyclobutyl]methyl]-1-(3-methylthiophen-2-yl)methanamine
CID 115449118
2-[(3-methylthiophen-2-yl)methylamino]acetaldehyde
CID 115223017
2-cyclobutyloxy-N-[(3-methylthiophen-2-yl)methyl]ethanamine
CID 62584380
1-(5-chlorofuran-2-yl)-N-[(3-methylthiophen-2-yl)methyl]methanamine
CID 78911556
4-[(3-methylthiophen-2-yl)methylamino]butanoic acid
CID 51888577

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-1,3-dioxolan-2-yl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine?
The IUPAC name of 2-(2-methyl-1,3-dioxolan-2-yl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine (CID 104624941) is 2-(2-methyl-1,3-dioxolan-2-yl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine.
What is the SMILES notation for 2-(2-methyl-1,3-dioxolan-2-yl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine?
The canonical SMILES for 2-(2-methyl-1,3-dioxolan-2-yl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine is Cc1ccsc1CNCCC1(C)OCCO1.
What is the InChIKey of 2-(2-methyl-1,3-dioxolan-2-yl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine?
The InChIKey is GWRZZBHZQUZUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-10-3-8-16-11(10)9-13-5-4-12(2)14-6-7-15-12/h3,8,13H,4-7,9H2,1-2H3.
What are the key properties of 2-(2-methyl-1,3-dioxolan-2-yl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine?
2-(2-methyl-1,3-dioxolan-2-yl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine has a molecular weight of 241.36 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-1,3-dioxolan-2-yl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine is sourced from PubChem (CID 104624941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).