2-(1,1-dioxothiolan-3-yl)-N-methyl-4-phenoxybutan-1-amine

C15H23NO3S — CID 62528237

IUPAC2-(1,1-dioxothiolan-3-yl)-N-methyl-4-phenoxybutan-1-amine
SMILESCNCC(CCOc1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H23NO3S/c1-16-11-13(14-8-10-20(17,18)12-14)7-9-19-15-5-3-2-4-6-15/h2-6,13-14,16H,7-12H2,1H3
InChIKeyRUBGWOPFTNLHHE-UHFFFAOYSA-N
MW297.42 g/mol
LogP1.73
Rot. Bonds7

About 2-(1,1-dioxothiolan-3-yl)-N-methyl-4-phenoxybutan-1-amine

2-(1,1-dioxothiolan-3-yl)-N-methyl-4-phenoxybutan-1-amine (PubChem CID 62528237) has the molecular formula C15H23NO3S and a molecular weight of 297.42 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-N-methyl-4-phenoxybutan-1-amine.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-N-methyl-4-phenoxybutan-1-amine
PubChem CID62528237
Molecular FormulaC15H23NO3S
Molecular Weight297.42 g/mol
Exact Mass297.14
IUPAC Name2-(1,1-dioxothiolan-3-yl)-N-methyl-4-phenoxybutan-1-amine
SMILESCNCC(CCOc1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H23NO3S/c1-16-11-13(14-8-10-20(17,18)12-14)7-9-19-15-5-3-2-4-6-15/h2-6,13-14,16H,7-12H2,1H3
InChIKeyRUBGWOPFTNLHHE-UHFFFAOYSA-N
XLogP1.73
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,1-dioxothiolan-3-yl)-6-methoxy-N-methylhexan-1-amine
CID 113437124
2-cyclopentyl-N-ethyl-4-phenoxybutan-1-amine
CID 112569843
2-(2-chlorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-methylethanamine
CID 79448612
3-(2-chloro-6-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-methylpropan-1-amine
CID 62528437
1-(1,1-dioxothiolan-3-yl)-N-methyl-3-phenylpropan-1-amine
CID 55128835
1-(1,1-dioxothiolan-3-yl)-2-(methylamino)ethanol
CID 82279875
N-methyl-2-(2-phenoxyethyl)pentan-1-amine
CID 62528721
3-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-1-(2-phenoxyethyl)urea
CID 94017294
2-(1,1-dioxothian-4-yl)-3-phenoxypropanoic acid
CID 117239668
1-cyclohexyl-N-methyl-4-phenoxybutan-2-amine
CID 62608476
2-(1,1-dioxothian-4-yl)-N-methyl-2-pyridin-2-ylethanamine
CID 116821405
2-(1,1-dioxothiolan-3-yl)-N,3,3-trimethylbutan-1-amine
CID 83139103

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-N-methyl-4-phenoxybutan-1-amine?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-N-methyl-4-phenoxybutan-1-amine (CID 62528237) is 2-(1,1-dioxothiolan-3-yl)-N-methyl-4-phenoxybutan-1-amine.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-N-methyl-4-phenoxybutan-1-amine?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-N-methyl-4-phenoxybutan-1-amine is CNCC(CCOc1ccccc1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-N-methyl-4-phenoxybutan-1-amine?
The InChIKey is RUBGWOPFTNLHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3S/c1-16-11-13(14-8-10-20(17,18)12-14)7-9-19-15-5-3-2-4-6-15/h2-6,13-14,16H,7-12H2,1H3.
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-N-methyl-4-phenoxybutan-1-amine?
2-(1,1-dioxothiolan-3-yl)-N-methyl-4-phenoxybutan-1-amine has a molecular weight of 297.42 g/mol, XLogP of 1.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-N-methyl-4-phenoxybutan-1-amine is sourced from PubChem (CID 62528237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).