2-(1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)-N-propylpropan-1-amine

C17H27NO2S — CID 62529446

IUPAC2-(1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)-N-propylpropan-1-amine
SMILESCCCNCC(Cc1ccc(C)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H27NO2S/c1-3-9-18-12-17(16-8-10-21(19,20)13-16)11-15-6-4-14(2)5-7-15/h4-7,16-18H,3,8-13H2,1-2H3
InChIKeyGMTOOSBJZLGNIF-UHFFFAOYSA-N
MW309.47 g/mol
LogP2.59
Rot. Bonds7

About 2-(1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)-N-propylpropan-1-amine

2-(1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)-N-propylpropan-1-amine (PubChem CID 62529446) has the molecular formula C17H27NO2S and a molecular weight of 309.47 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)-N-propylpropan-1-amine.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)-N-propylpropan-1-amine
PubChem CID62529446
Molecular FormulaC17H27NO2S
Molecular Weight309.47 g/mol
Exact Mass309.18
IUPAC Name2-(1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)-N-propylpropan-1-amine
SMILESCCCNCC(Cc1ccc(C)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H27NO2S/c1-3-9-18-12-17(16-8-10-21(19,20)13-16)11-15-6-4-14(2)5-7-15/h4-7,16-18H,3,8-13H2,1-2H3
InChIKeyGMTOOSBJZLGNIF-UHFFFAOYSA-N
XLogP2.59
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.47
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(1,1-dioxothiolan-3-yl)-3-(1-methylpyrazol-4-yl)-N-propylpropan-1-amine
CID 62529848
3-(4-bromophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine
CID 62528849
3-(2-chlorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-propylpropan-1-amine
CID 62528648
3-(3,5-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine
CID 62529445
N-[2-(1,1-dioxothiolan-3-yl)-3-thiophen-3-ylpropyl]-2-methylpropan-1-amine
CID 62528250
2-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)-N-propan-2-ylpropan-1-amine
CID 62529651
3-(4-chloro-3-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine
CID 107897090
3-(cyclopropylmethoxy)-2-(1,1-dioxothiolan-3-yl)-N-propylpropan-1-amine
CID 106930577
2-(1,1-dioxothiolan-3-yl)-4-ethyl-N-propyloctan-1-amine
CID 62530642
3-(4-bromophenyl)-2-cyclopentyl-N-propylpropan-1-amine
CID 82932863
2-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(2-fluorophenyl)propan-1-amine
CID 62530233
3-(4-chlorophenyl)-2-cyclohexyl-N-propylpropan-1-amine
CID 82932711

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)-N-propylpropan-1-amine?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)-N-propylpropan-1-amine (CID 62529446) is 2-(1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)-N-propylpropan-1-amine.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)-N-propylpropan-1-amine?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)-N-propylpropan-1-amine is CCCNCC(Cc1ccc(C)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)-N-propylpropan-1-amine?
The InChIKey is GMTOOSBJZLGNIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2S/c1-3-9-18-12-17(16-8-10-21(19,20)13-16)11-15-6-4-14(2)5-7-15/h4-7,16-18H,3,8-13H2,1-2H3.
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)-N-propylpropan-1-amine?
2-(1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)-N-propylpropan-1-amine has a molecular weight of 309.47 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)-N-propylpropan-1-amine is sourced from PubChem (CID 62529446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).