2-[4-(aminomethyl)phenyl]-N-[(1,1-dioxothiolan-3-yl)methyl]acetamide

C14H20N2O3S — CID 63590687

IUPAC2-[4-(aminomethyl)phenyl]-N-[(1,1-dioxothiolan-3-yl)methyl]acetamide
SMILESNCc1ccc(CC(=O)NCC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C14H20N2O3S/c15-8-12-3-1-11(2-4-12)7-14(17)16-9-13-5-6-20(18,19)10-13/h1-4,13H,5-10,15H2,(H,16,17)
InChIKeyIQFBPBMPXKUQOY-UHFFFAOYSA-N
MW296.39 g/mol
LogP0.24
Rot. Bonds5

About 2-[4-(aminomethyl)phenyl]-N-[(1,1-dioxothiolan-3-yl)methyl]acetamide

2-[4-(aminomethyl)phenyl]-N-[(1,1-dioxothiolan-3-yl)methyl]acetamide (PubChem CID 63590687) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is 2-[4-(aminomethyl)phenyl]-N-[(1,1-dioxothiolan-3-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[4-(aminomethyl)phenyl]-N-[(1,1-dioxothiolan-3-yl)methyl]acetamide
PubChem CID63590687
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name2-[4-(aminomethyl)phenyl]-N-[(1,1-dioxothiolan-3-yl)methyl]acetamide
SMILESNCc1ccc(CC(=O)NCC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C14H20N2O3S/c15-8-12-3-1-11(2-4-12)7-14(17)16-9-13-5-6-20(18,19)10-13/h1-4,13H,5-10,15H2,(H,16,17)
InChIKeyIQFBPBMPXKUQOY-UHFFFAOYSA-N
XLogP0.24
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-carbamothioylphenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]acetamide
CID 63612862
1-[4-(aminomethyl)phenyl]-3-[(1,1-dioxothiolan-3-yl)methyl]urea
CID 62132159
N-[(1,1-dioxothiolan-3-yl)methyl]-2-(2-methylphenyl)acetamide
CID 47156970
N-[(1,1-dioxothiolan-3-yl)methyl]-3-(4-sulfamoylphenyl)propanamide
CID 47023694
2-(aminomethyl)-N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-4-carboxamide
CID 114326143
3-[4-(dimethylamino)phenyl]-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]propanamide
CID 99932600
N-[(1,1-dioxothiolan-3-yl)methyl]-3-hydroxybenzamide
CID 62131621
N-[(1,1-dioxothiolan-3-yl)methyl]-2-phenylsulfanylacetamide
CID 47156935
3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide
CID 47156867
3-(2-bromophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]propanamide
CID 47282656
2-amino-6-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide
CID 63659868
N-[(1,1-dioxothiolan-3-yl)methyl]-2-(methylamino)acetamide
CID 61058518

Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)phenyl]-N-[(1,1-dioxothiolan-3-yl)methyl]acetamide?
The IUPAC name of 2-[4-(aminomethyl)phenyl]-N-[(1,1-dioxothiolan-3-yl)methyl]acetamide (CID 63590687) is 2-[4-(aminomethyl)phenyl]-N-[(1,1-dioxothiolan-3-yl)methyl]acetamide.
What is the SMILES notation for 2-[4-(aminomethyl)phenyl]-N-[(1,1-dioxothiolan-3-yl)methyl]acetamide?
The canonical SMILES for 2-[4-(aminomethyl)phenyl]-N-[(1,1-dioxothiolan-3-yl)methyl]acetamide is NCc1ccc(CC(=O)NCC2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 2-[4-(aminomethyl)phenyl]-N-[(1,1-dioxothiolan-3-yl)methyl]acetamide?
The InChIKey is IQFBPBMPXKUQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c15-8-12-3-1-11(2-4-12)7-14(17)16-9-13-5-6-20(18,19)10-13/h1-4,13H,5-10,15H2,(H,16,17).
What are the key properties of 2-[4-(aminomethyl)phenyl]-N-[(1,1-dioxothiolan-3-yl)methyl]acetamide?
2-[4-(aminomethyl)phenyl]-N-[(1,1-dioxothiolan-3-yl)methyl]acetamide has a molecular weight of 296.39 g/mol, XLogP of 0.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)phenyl]-N-[(1,1-dioxothiolan-3-yl)methyl]acetamide is sourced from PubChem (CID 63590687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).