2-[(6-methyl-1,3-benzodioxol-5-yl)amino]propanamide

C11H14N2O3 — CID 167856891

IUPAC2-[(6-methyl-1,3-benzodioxol-5-yl)amino]propanamide
SMILESCc1cc2c(cc1NC(C)C(N)=O)OCO2
InChIInChI=1S/C11H14N2O3/c1-6-3-9-10(16-5-15-9)4-8(6)13-7(2)11(12)14/h3-4,7,13H,5H2,1-2H3,(H2,12,14)
InChIKeyZQUPCDHETYZUMA-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.01
Rot. Bonds3

About 2-[(6-methyl-1,3-benzodioxol-5-yl)amino]propanamide

2-[(6-methyl-1,3-benzodioxol-5-yl)amino]propanamide (PubChem CID 167856891) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is 2-[(6-methyl-1,3-benzodioxol-5-yl)amino]propanamide.

Molecular Properties

Compound Name2-[(6-methyl-1,3-benzodioxol-5-yl)amino]propanamide
PubChem CID167856891
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Name2-[(6-methyl-1,3-benzodioxol-5-yl)amino]propanamide
SMILESCc1cc2c(cc1NC(C)C(N)=O)OCO2
InChIInChI=1S/C11H14N2O3/c1-6-3-9-10(16-5-15-9)4-8(6)13-7(2)11(12)14/h3-4,7,13H,5H2,1-2H3,(H2,12,14)
InChIKeyZQUPCDHETYZUMA-UHFFFAOYSA-N
XLogP1.01
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

6-methyl-N-propan-2-yl-1,3-benzodioxol-5-amine
CID 83698244
2-methyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]-3-oxopropanoic acid
CID 115164154
2-methyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]propanoic acid
CID 115219286
2-(aminomethyl)-3-methyl-N-(6-methyl-1,3-benzodioxol-5-yl)butanamide
CID 115187485
2-(aminomethyl)-N-(6-methyl-1,3-benzodioxol-5-yl)butanamide
CID 115186861
2-[1-(1,3-benzodioxol-5-yl)ethylamino]propanamide
CID 43403044
2-[[(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]butanoic acid
CID 115249755
2-methyl-N'-(6-methyl-1,3-benzodioxol-5-yl)butane-1,4-diamine
CID 115203011
ethyl 2-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]propanoate
CID 115128705
2-(dimethylamino)-N-(6-methyl-1,3-benzodioxol-5-yl)butanamide
CID 75519038
2,2-dimethyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]-3-oxopropanoic acid
CID 115163959
4-hydroxy-5-[(6-methyl-1,3-benzodioxol-5-yl)amino]pentanoic acid
CID 115122591

Frequently Asked Questions

What is the IUPAC name of 2-[(6-methyl-1,3-benzodioxol-5-yl)amino]propanamide?
The IUPAC name of 2-[(6-methyl-1,3-benzodioxol-5-yl)amino]propanamide (CID 167856891) is 2-[(6-methyl-1,3-benzodioxol-5-yl)amino]propanamide.
What is the SMILES notation for 2-[(6-methyl-1,3-benzodioxol-5-yl)amino]propanamide?
The canonical SMILES for 2-[(6-methyl-1,3-benzodioxol-5-yl)amino]propanamide is Cc1cc2c(cc1NC(C)C(N)=O)OCO2.
What is the InChIKey of 2-[(6-methyl-1,3-benzodioxol-5-yl)amino]propanamide?
The InChIKey is ZQUPCDHETYZUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3/c1-6-3-9-10(16-5-15-9)4-8(6)13-7(2)11(12)14/h3-4,7,13H,5H2,1-2H3,(H2,12,14).
What are the key properties of 2-[(6-methyl-1,3-benzodioxol-5-yl)amino]propanamide?
2-[(6-methyl-1,3-benzodioxol-5-yl)amino]propanamide has a molecular weight of 222.24 g/mol, XLogP of 1.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methyl-1,3-benzodioxol-5-yl)amino]propanamide is sourced from PubChem (CID 167856891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).