N-[(1,1-dioxothiolan-3-yl)-(2,3,5,6-tetramethylphenyl)methyl]ethanamine

C17H27NO2S — CID 64905159

IUPACN-[(1,1-dioxothiolan-3-yl)-(2,3,5,6-tetramethylphenyl)methyl]ethanamine
SMILESCCNC(c1c(C)c(C)cc(C)c1C)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H27NO2S/c1-6-18-17(15-7-8-21(19,20)10-15)16-13(4)11(2)9-12(3)14(16)5/h9,15,17-18H,6-8,10H2,1-5H3
InChIKeyBLXLMIUIFNEPQL-UHFFFAOYSA-N
MW309.48 g/mol
LogP3.01
Rot. Bonds4

About N-[(1,1-dioxothiolan-3-yl)-(2,3,5,6-tetramethylphenyl)methyl]ethanamine

N-[(1,1-dioxothiolan-3-yl)-(2,3,5,6-tetramethylphenyl)methyl]ethanamine (PubChem CID 64905159) has the molecular formula C17H27NO2S and a molecular weight of 309.48 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-3-yl)-(2,3,5,6-tetramethylphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-3-yl)-(2,3,5,6-tetramethylphenyl)methyl]ethanamine
PubChem CID64905159
Molecular FormulaC17H27NO2S
Molecular Weight309.48 g/mol
Exact Mass309.18
IUPAC NameN-[(1,1-dioxothiolan-3-yl)-(2,3,5,6-tetramethylphenyl)methyl]ethanamine
SMILESCCNC(c1c(C)c(C)cc(C)c1C)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H27NO2S/c1-6-18-17(15-7-8-21(19,20)10-15)16-13(4)11(2)9-12(3)14(16)5/h9,15,17-18H,6-8,10H2,1-5H3
InChIKeyBLXLMIUIFNEPQL-UHFFFAOYSA-N
XLogP3.01
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(1,1-dioxothiolan-3-yl)-(2,3,5,6-tetramethylphenyl)methyl]ethanamine with MolForge

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Related Compounds

N-[(1,1-dioxothiolan-3-yl)-(2-fluoro-4,6-dimethylphenyl)methyl]ethanamine
CID 106881886
N-[cycloheptyl-(2,3,5,6-tetramethylphenyl)methyl]ethanamine
CID 63508117
N-[(2,3-difluoro-4-methylphenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine
CID 107513726
N-[(1,1-dioxothiolan-3-yl)-pyrimidin-5-ylmethyl]ethanamine
CID 115336884
N-[(2-bromo-5-chlorophenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine
CID 66161077
N-[(3-bromo-4-chlorophenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine
CID 83230319
N-[(1,1-dioxothiolan-3-yl)-thiophen-2-ylmethyl]ethanamine
CID 64904958
N-[(1,1-dioxothiolan-3-yl)-thiophen-3-ylmethyl]ethanamine
CID 115336829
N-[(2-cyclopropylphenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine
CID 79978095
N-[(5-chloro-2-methoxyphenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine
CID 115336792
N-[(2-chloro-4,5-dimethylphenyl)-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine
CID 115484164
N-[(5-bromothiophen-2-yl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine
CID 64905985

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-3-yl)-(2,3,5,6-tetramethylphenyl)methyl]ethanamine?
The IUPAC name of N-[(1,1-dioxothiolan-3-yl)-(2,3,5,6-tetramethylphenyl)methyl]ethanamine (CID 64905159) is N-[(1,1-dioxothiolan-3-yl)-(2,3,5,6-tetramethylphenyl)methyl]ethanamine.
What is the SMILES notation for N-[(1,1-dioxothiolan-3-yl)-(2,3,5,6-tetramethylphenyl)methyl]ethanamine?
The canonical SMILES for N-[(1,1-dioxothiolan-3-yl)-(2,3,5,6-tetramethylphenyl)methyl]ethanamine is CCNC(c1c(C)c(C)cc(C)c1C)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[(1,1-dioxothiolan-3-yl)-(2,3,5,6-tetramethylphenyl)methyl]ethanamine?
The InChIKey is BLXLMIUIFNEPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2S/c1-6-18-17(15-7-8-21(19,20)10-15)16-13(4)11(2)9-12(3)14(16)5/h9,15,17-18H,6-8,10H2,1-5H3.
What are the key properties of N-[(1,1-dioxothiolan-3-yl)-(2,3,5,6-tetramethylphenyl)methyl]ethanamine?
N-[(1,1-dioxothiolan-3-yl)-(2,3,5,6-tetramethylphenyl)methyl]ethanamine has a molecular weight of 309.48 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothiolan-3-yl)-(2,3,5,6-tetramethylphenyl)methyl]ethanamine is sourced from PubChem (CID 64905159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).