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

C14H21N3O3S — CID 43648575

IUPACN-[2-(aminomethyl)phenyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide
SMILESCN(CC(=O)Nc1ccccc1CN)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H21N3O3S/c1-17(12-6-7-21(19,20)10-12)9-14(18)16-13-5-3-2-4-11(13)8-15/h2-5,12H,6-10,15H2,1H3,(H,16,18)
InChIKeyBYGRGNNDGVRSEB-UHFFFAOYSA-N
MW311.41 g/mol
LogP0.20
Rot. Bonds5

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

N-[2-(aminomethyl)phenyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide (PubChem CID 43648575) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is N-[2-(aminomethyl)phenyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide.

Molecular Properties

Compound NameN-[2-(aminomethyl)phenyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide
PubChem CID43648575
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC NameN-[2-(aminomethyl)phenyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide
SMILESCN(CC(=O)Nc1ccccc1CN)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H21N3O3S/c1-17(12-6-7-21(19,20)10-12)9-14(18)16-13-5-3-2-4-11(13)8-15/h2-5,12H,6-10,15H2,1H3,(H,16,18)
InChIKeyBYGRGNNDGVRSEB-UHFFFAOYSA-N
XLogP0.20
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-methylsulfanylphenyl)acetamide
CID 18191491
2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-N-(2-methylsulfanylphenyl)acetamide
CID 9114988
N-(2,3-dichlorophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide
CID 18191468
2-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-(2-ethylphenyl)acetamide
CID 113165040
2-[(1,1-dioxothiolan-3-yl)-methylsulfonylamino]-N-(2-ethylphenyl)acetamide
CID 113152403
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-pyridin-2-ylacetamide
CID 47164063
N-(4-chloro-2-fluorophenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide
CID 9110326
N-(3,5-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide
CID 42917926
N-(3,5-dimethylphenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide
CID 29112590
2-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-(2-methylphenyl)acetamide
CID 113165028
N-[2-(aminomethyl)phenyl]-2-[ethyl(methyl)amino]acetamide
CID 43263109
N-[[3-(aminomethyl)-2-fluorophenyl]methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 107113173

Frequently Asked Questions

What is the IUPAC name of N-[2-(aminomethyl)phenyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide?
The IUPAC name of N-[2-(aminomethyl)phenyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide (CID 43648575) is N-[2-(aminomethyl)phenyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide.
What is the SMILES notation for N-[2-(aminomethyl)phenyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide?
The canonical SMILES for N-[2-(aminomethyl)phenyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide is CN(CC(=O)Nc1ccccc1CN)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[2-(aminomethyl)phenyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide?
The InChIKey is BYGRGNNDGVRSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-17(12-6-7-21(19,20)10-12)9-14(18)16-13-5-3-2-4-11(13)8-15/h2-5,12H,6-10,15H2,1H3,(H,16,18).
What are the key properties of N-[2-(aminomethyl)phenyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide?
N-[2-(aminomethyl)phenyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide has a molecular weight of 311.41 g/mol, XLogP of 0.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(aminomethyl)phenyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide is sourced from PubChem (CID 43648575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).