N-[(2-chlorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)ethanamine

C13H18ClNO2S — CID 90100839

IUPACN-[(2-chlorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)ethanamine
SMILESO=S1(=O)CCC(CCNCc2ccccc2Cl)C1
InChIInChI=1S/C13H18ClNO2S/c14-13-4-2-1-3-12(13)9-15-7-5-11-6-8-18(16,17)10-11/h1-4,11,15H,5-10H2
InChIKeyRQGIAFOVBAIHFR-UHFFFAOYSA-N
MW287.81 g/mol
LogP2.25
Rot. Bonds5

About N-[(2-chlorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)ethanamine

N-[(2-chlorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)ethanamine (PubChem CID 90100839) has the molecular formula C13H18ClNO2S and a molecular weight of 287.81 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)ethanamine.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)ethanamine
PubChem CID90100839
Molecular FormulaC13H18ClNO2S
Molecular Weight287.81 g/mol
Exact Mass287.07
IUPAC NameN-[(2-chlorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)ethanamine
SMILESO=S1(=O)CCC(CCNCc2ccccc2Cl)C1
InChIInChI=1S/C13H18ClNO2S/c14-13-4-2-1-3-12(13)9-15-7-5-11-6-8-18(16,17)10-11/h1-4,11,15H,5-10H2
InChIKeyRQGIAFOVBAIHFR-UHFFFAOYSA-N
XLogP2.25
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.81
LogP ≤ 52.25
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

N-[(2-chlorophenyl)methyl]-2-cyclobutylethanamine
CID 115690120
1-(2-chlorophenyl)-N-[3-(1,1-dioxothiolan-3-yl)propyl]methanesulfonamide
CID 110603018
1-(2-chlorophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]methanesulfonamide
CID 110722896
N-[2-(1,1-dioxothiolan-3-yl)ethyl]-2-(2-fluorophenyl)acetamide
CID 110722984
2-chloro-N-[3-(1,1-dioxothiolan-3-yl)propyl]benzamide
CID 110418920
1-(1,1-dioxothiolan-3-yl)-N-[(2-fluorophenyl)methyl]methanamine
CID 60733465
1-(1,1-dioxothiolan-3-yl)-N-(naphthalen-1-ylmethyl)methanamine
CID 47158148
N-[(2-chloro-3-fluorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine
CID 112651888
N-[1-[(2-chlorophenyl)methyl]imidazol-2-yl]-2-(1,1-dioxothiolan-3-yl)acetamide
CID 167882561
3-(2-chlorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-propylpropan-1-amine
CID 62528648
N-[(2-chloro-5-nitrophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine
CID 61058268
1-(2,5-dichlorophenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-one
CID 105102489

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)ethanamine?
The IUPAC name of N-[(2-chlorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)ethanamine (CID 90100839) is N-[(2-chlorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)ethanamine.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)ethanamine?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)ethanamine is O=S1(=O)CCC(CCNCc2ccccc2Cl)C1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)ethanamine?
The InChIKey is RQGIAFOVBAIHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2S/c14-13-4-2-1-3-12(13)9-15-7-5-11-6-8-18(16,17)10-11/h1-4,11,15H,5-10H2.
What are the key properties of N-[(2-chlorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)ethanamine?
N-[(2-chlorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)ethanamine has a molecular weight of 287.81 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)ethanamine is sourced from PubChem (CID 90100839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).