N-[(1,1-dioxothiolan-3-yl)-(2-ethylphenyl)methyl]propan-1-amine

C16H25NO2S — CID 62390710

IUPACN-[(1,1-dioxothiolan-3-yl)-(2-ethylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccccc1CC)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H25NO2S/c1-3-10-17-16(14-9-11-20(18,19)12-14)15-8-6-5-7-13(15)4-2/h5-8,14,16-17H,3-4,9-12H2,1-2H3
InChIKeyZJHIVXCFPOGAKW-UHFFFAOYSA-N
MW295.45 g/mol
LogP2.72
Rot. Bonds6

About N-[(1,1-dioxothiolan-3-yl)-(2-ethylphenyl)methyl]propan-1-amine

N-[(1,1-dioxothiolan-3-yl)-(2-ethylphenyl)methyl]propan-1-amine (PubChem CID 62390710) has the molecular formula C16H25NO2S and a molecular weight of 295.45 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-3-yl)-(2-ethylphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-3-yl)-(2-ethylphenyl)methyl]propan-1-amine
PubChem CID62390710
Molecular FormulaC16H25NO2S
Molecular Weight295.45 g/mol
Exact Mass295.16
IUPAC NameN-[(1,1-dioxothiolan-3-yl)-(2-ethylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccccc1CC)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H25NO2S/c1-3-10-17-16(14-9-11-20(18,19)12-14)15-8-6-5-7-13(15)4-2/h5-8,14,16-17H,3-4,9-12H2,1-2H3
InChIKeyZJHIVXCFPOGAKW-UHFFFAOYSA-N
XLogP2.72
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1,1-dioxothiolan-3-yl)-(2-methylthiophen-3-yl)methyl]propan-1-amine
CID 102833570
N-[2,3-dihydro-1-benzofuran-7-yl-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine
CID 114745996
N-[(2-cyclopropylphenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine
CID 79978095
N-[(2-chloro-4,5-dimethylphenyl)-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine
CID 115484164
N-[(1,1-dioxothiolan-3-yl)-(furan-3-yl)methyl]propan-1-amine
CID 113289806
N-[(2,5-dibromothiophen-3-yl)-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine
CID 64903911
N-[(3-ethylcyclohexyl)-(2-ethylphenyl)methyl]propan-1-amine
CID 104992292
N-[(2-ethylphenyl)-(oxan-3-yl)methyl]propan-1-amine
CID 107139020
N-[cyclopenten-1-yl-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine
CID 64904123
N-[(2,3-difluoro-4-methylphenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine
CID 107513726
N-[(4-chloro-3-methoxyphenyl)-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine
CID 115337023
3-(2-chlorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-propylpropan-1-amine
CID 62528648

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-3-yl)-(2-ethylphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(1,1-dioxothiolan-3-yl)-(2-ethylphenyl)methyl]propan-1-amine (CID 62390710) is N-[(1,1-dioxothiolan-3-yl)-(2-ethylphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(1,1-dioxothiolan-3-yl)-(2-ethylphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(1,1-dioxothiolan-3-yl)-(2-ethylphenyl)methyl]propan-1-amine is CCCNC(c1ccccc1CC)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[(1,1-dioxothiolan-3-yl)-(2-ethylphenyl)methyl]propan-1-amine?
The InChIKey is ZJHIVXCFPOGAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2S/c1-3-10-17-16(14-9-11-20(18,19)12-14)15-8-6-5-7-13(15)4-2/h5-8,14,16-17H,3-4,9-12H2,1-2H3.
What are the key properties of N-[(1,1-dioxothiolan-3-yl)-(2-ethylphenyl)methyl]propan-1-amine?
N-[(1,1-dioxothiolan-3-yl)-(2-ethylphenyl)methyl]propan-1-amine has a molecular weight of 295.45 g/mol, XLogP of 2.72, 6 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-ethylphenyl)methyl]propan-1-amine is sourced from PubChem (CID 62390710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).