2-[2-(aminomethyl)phenyl]-N-(1,1-dioxothian-4-yl)acetamide

C14H20N2O3S — CID 81317741

IUPAC2-[2-(aminomethyl)phenyl]-N-(1,1-dioxothian-4-yl)acetamide
SMILESNCc1ccccc1CC(=O)NC1CCS(=O)(=O)CC1
InChIInChI=1S/C14H20N2O3S/c15-10-12-4-2-1-3-11(12)9-14(17)16-13-5-7-20(18,19)8-6-13/h1-4,13H,5-10,15H2,(H,16,17)
InChIKeyFNXCLQRZFWOELY-UHFFFAOYSA-N
MW296.39 g/mol
LogP0.38
Rot. Bonds4

About 2-[2-(aminomethyl)phenyl]-N-(1,1-dioxothian-4-yl)acetamide

2-[2-(aminomethyl)phenyl]-N-(1,1-dioxothian-4-yl)acetamide (PubChem CID 81317741) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is 2-[2-(aminomethyl)phenyl]-N-(1,1-dioxothian-4-yl)acetamide.

Molecular Properties

Compound Name2-[2-(aminomethyl)phenyl]-N-(1,1-dioxothian-4-yl)acetamide
PubChem CID81317741
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name2-[2-(aminomethyl)phenyl]-N-(1,1-dioxothian-4-yl)acetamide
SMILESNCc1ccccc1CC(=O)NC1CCS(=O)(=O)CC1
InChIInChI=1S/C14H20N2O3S/c15-10-12-4-2-1-3-11(12)9-14(17)16-13-5-7-20(18,19)8-6-13/h1-4,13H,5-10,15H2,(H,16,17)
InChIKeyFNXCLQRZFWOELY-UHFFFAOYSA-N
XLogP0.38
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(aminomethyl)phenyl]-N-(4-ethylcyclohexyl)acetamide
CID 81321943
2-[2-(aminomethyl)phenyl]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide
CID 81322778
N-[(3R)-1,1-dioxothiolan-3-yl]-2-naphthalen-1-ylacetamide
CID 27710322
N-[(3S)-1,1-dioxothiolan-3-yl]-2-phenylacetamide
CID 40569648
N-[[2-(aminomethyl)phenyl]methyl]-1,1-dioxothiane-4-sulfonamide
CID 62950640
2-[2-(aminomethyl)phenyl]-N-(2,2-dimethyloxan-4-yl)acetamide
CID 83028620
2-[[2-(aminomethyl)phenyl]methyl-methylamino]-N-cyclopropylacetamide
CID 43575631
2-[[2-[2-(aminomethyl)phenyl]acetyl]amino]cyclopentane-1-carboxylic acid
CID 81322034
N-(1,1-dioxothian-4-yl)-2-methoxy-2-phenylacetamide
CID 131950375
N-[(2-ethylphenyl)methyl]-1,1-dioxothian-4-amine
CID 62391393
2-(4-aminophenoxy)-N-(1,1-dioxothian-4-yl)acetamide
CID 61102889
N-cyclopropyl-2-naphthalen-1-ylacetamide
CID 976036

Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)phenyl]-N-(1,1-dioxothian-4-yl)acetamide?
The IUPAC name of 2-[2-(aminomethyl)phenyl]-N-(1,1-dioxothian-4-yl)acetamide (CID 81317741) is 2-[2-(aminomethyl)phenyl]-N-(1,1-dioxothian-4-yl)acetamide.
What is the SMILES notation for 2-[2-(aminomethyl)phenyl]-N-(1,1-dioxothian-4-yl)acetamide?
The canonical SMILES for 2-[2-(aminomethyl)phenyl]-N-(1,1-dioxothian-4-yl)acetamide is NCc1ccccc1CC(=O)NC1CCS(=O)(=O)CC1.
What is the InChIKey of 2-[2-(aminomethyl)phenyl]-N-(1,1-dioxothian-4-yl)acetamide?
The InChIKey is FNXCLQRZFWOELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c15-10-12-4-2-1-3-11(12)9-14(17)16-13-5-7-20(18,19)8-6-13/h1-4,13H,5-10,15H2,(H,16,17).
What are the key properties of 2-[2-(aminomethyl)phenyl]-N-(1,1-dioxothian-4-yl)acetamide?
2-[2-(aminomethyl)phenyl]-N-(1,1-dioxothian-4-yl)acetamide has a molecular weight of 296.39 g/mol, XLogP of 0.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aminomethyl)phenyl]-N-(1,1-dioxothian-4-yl)acetamide is sourced from PubChem (CID 81317741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).