N-[2-(1,1-dioxothiolan-3-yl)-2-phenylbutyl]cyclopropanamine

C17H25NO2S — CID 62725078

IUPACN-[2-(1,1-dioxothiolan-3-yl)-2-phenylbutyl]cyclopropanamine
SMILESCCC(CNC1CC1)(c1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H25NO2S/c1-2-17(13-18-16-8-9-16,14-6-4-3-5-7-14)15-10-11-21(19,20)12-15/h3-7,15-16,18H,2,8-13H2,1H3
InChIKeyPCQWYPUHMHJYPM-UHFFFAOYSA-N
MW307.46 g/mol
LogP2.52
Rot. Bonds6

About N-[2-(1,1-dioxothiolan-3-yl)-2-phenylbutyl]cyclopropanamine

N-[2-(1,1-dioxothiolan-3-yl)-2-phenylbutyl]cyclopropanamine (PubChem CID 62725078) has the molecular formula C17H25NO2S and a molecular weight of 307.46 g/mol. Its IUPAC name is N-[2-(1,1-dioxothiolan-3-yl)-2-phenylbutyl]cyclopropanamine.

Molecular Properties

Compound NameN-[2-(1,1-dioxothiolan-3-yl)-2-phenylbutyl]cyclopropanamine
PubChem CID62725078
Molecular FormulaC17H25NO2S
Molecular Weight307.46 g/mol
Exact Mass307.16
IUPAC NameN-[2-(1,1-dioxothiolan-3-yl)-2-phenylbutyl]cyclopropanamine
SMILESCCC(CNC1CC1)(c1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H25NO2S/c1-2-17(13-18-16-8-9-16,14-6-4-3-5-7-14)15-10-11-21(19,20)12-15/h3-7,15-16,18H,2,8-13H2,1H3
InChIKeyPCQWYPUHMHJYPM-UHFFFAOYSA-N
XLogP2.52
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,1-dioxothiolan-3-yl)-2-phenylbutyl]cyclopropanamine?
The IUPAC name of N-[2-(1,1-dioxothiolan-3-yl)-2-phenylbutyl]cyclopropanamine (CID 62725078) is N-[2-(1,1-dioxothiolan-3-yl)-2-phenylbutyl]cyclopropanamine.
What is the SMILES notation for N-[2-(1,1-dioxothiolan-3-yl)-2-phenylbutyl]cyclopropanamine?
The canonical SMILES for N-[2-(1,1-dioxothiolan-3-yl)-2-phenylbutyl]cyclopropanamine is CCC(CNC1CC1)(c1ccccc1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[2-(1,1-dioxothiolan-3-yl)-2-phenylbutyl]cyclopropanamine?
The InChIKey is PCQWYPUHMHJYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2S/c1-2-17(13-18-16-8-9-16,14-6-4-3-5-7-14)15-10-11-21(19,20)12-15/h3-7,15-16,18H,2,8-13H2,1H3.
What are the key properties of N-[2-(1,1-dioxothiolan-3-yl)-2-phenylbutyl]cyclopropanamine?
N-[2-(1,1-dioxothiolan-3-yl)-2-phenylbutyl]cyclopropanamine has a molecular weight of 307.46 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,1-dioxothiolan-3-yl)-2-phenylbutyl]cyclopropanamine is sourced from PubChem (CID 62725078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).