1-(1,1-dioxothiolan-3-yl)-N-[(2-ethyl-1-benzofuran-3-yl)methyl]methanamine

C16H21NO3S — CID 60732674

IUPAC1-(1,1-dioxothiolan-3-yl)-N-[(2-ethyl-1-benzofuran-3-yl)methyl]methanamine
SMILESCCc1oc2ccccc2c1CNCC1CCS(=O)(=O)C1
InChIInChI=1S/C16H21NO3S/c1-2-15-14(13-5-3-4-6-16(13)20-15)10-17-9-12-7-8-21(18,19)11-12/h3-6,12,17H,2,7-11H2,1H3
InChIKeyWTDWBHPDJFSUOI-UHFFFAOYSA-N
MW307.41 g/mol
LogP2.52
Rot. Bonds5

About 1-(1,1-dioxothiolan-3-yl)-N-[(2-ethyl-1-benzofuran-3-yl)methyl]methanamine

1-(1,1-dioxothiolan-3-yl)-N-[(2-ethyl-1-benzofuran-3-yl)methyl]methanamine (PubChem CID 60732674) has the molecular formula C16H21NO3S and a molecular weight of 307.41 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-N-[(2-ethyl-1-benzofuran-3-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-N-[(2-ethyl-1-benzofuran-3-yl)methyl]methanamine
PubChem CID60732674
Molecular FormulaC16H21NO3S
Molecular Weight307.41 g/mol
Exact Mass307.12
IUPAC Name1-(1,1-dioxothiolan-3-yl)-N-[(2-ethyl-1-benzofuran-3-yl)methyl]methanamine
SMILESCCc1oc2ccccc2c1CNCC1CCS(=O)(=O)C1
InChIInChI=1S/C16H21NO3S/c1-2-15-14(13-5-3-4-6-16(13)20-15)10-17-9-12-7-8-21(18,19)11-12/h3-6,12,17H,2,7-11H2,1H3
InChIKeyWTDWBHPDJFSUOI-UHFFFAOYSA-N
XLogP2.52
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(1,1-dioxothiolan-3-yl)-N-[(2-ethyl-1-benzofuran-3-yl)methyl]methanamine with MolForge

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Related Compounds

1-cyclohexyl-N-[(2-ethyl-1-benzofuran-3-yl)methyl]methanamine
CID 43226082
1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
CID 111603131
N-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-(2-methylcyclohexyl)methanamine
CID 63454846
1-(1,1-dioxothiolan-3-yl)-N-(naphthalen-1-ylmethyl)methanamine
CID 47158148
ethyl 3-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]oxymethyl]-1-benzofuran-2-carboxylate
CID 8736144
N-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine
CID 95610730
1-[(2-ethyl-1-benzofuran-3-yl)methylamino]propan-2-ol
CID 43226104
N'-[(2-ethyl-1-benzofuran-3-yl)methyl]ethane-1,2-diamine
CID 60888739
N-[(2-ethyl-1-benzofuran-3-yl)methyl]cyclooctanamine
CID 43226088
N-[(2-ethyl-1-benzofuran-3-yl)methyl]pentan-1-amine
CID 43226064
N-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methylcyclopropan-1-amine
CID 113485353
1-(1,1-dioxothiolan-3-yl)-N-[(2-fluorophenyl)methyl]methanamine
CID 60733465

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-[(2-ethyl-1-benzofuran-3-yl)methyl]methanamine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-[(2-ethyl-1-benzofuran-3-yl)methyl]methanamine (CID 60732674) is 1-(1,1-dioxothiolan-3-yl)-N-[(2-ethyl-1-benzofuran-3-yl)methyl]methanamine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-N-[(2-ethyl-1-benzofuran-3-yl)methyl]methanamine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-N-[(2-ethyl-1-benzofuran-3-yl)methyl]methanamine is CCc1oc2ccccc2c1CNCC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-N-[(2-ethyl-1-benzofuran-3-yl)methyl]methanamine?
The InChIKey is WTDWBHPDJFSUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-2-15-14(13-5-3-4-6-16(13)20-15)10-17-9-12-7-8-21(18,19)11-12/h3-6,12,17H,2,7-11H2,1H3.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-N-[(2-ethyl-1-benzofuran-3-yl)methyl]methanamine?
1-(1,1-dioxothiolan-3-yl)-N-[(2-ethyl-1-benzofuran-3-yl)methyl]methanamine has a molecular weight of 307.41 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-N-[(2-ethyl-1-benzofuran-3-yl)methyl]methanamine is sourced from PubChem (CID 60732674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).