2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanamide

C12H15ClN2O3 — CID 43402374

IUPAC2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanamide
SMILESCC(NCc1cc(Cl)c2c(c1)OCCO2)C(N)=O
InChIInChI=1S/C12H15ClN2O3/c1-7(12(14)16)15-6-8-4-9(13)11-10(5-8)17-2-3-18-11/h4-5,7,15H,2-3,6H2,1H3,(H2,14,16)
InChIKeyQLCWYZLOCANPTI-UHFFFAOYSA-N
MW270.72 g/mol
LogP1.07
Rot. Bonds4

About 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanamide

2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanamide (PubChem CID 43402374) has the molecular formula C12H15ClN2O3 and a molecular weight of 270.72 g/mol. Its IUPAC name is 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanamide.

Molecular Properties

Compound Name2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanamide
PubChem CID43402374
Molecular FormulaC12H15ClN2O3
Molecular Weight270.72 g/mol
Exact Mass270.08
IUPAC Name2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanamide
SMILESCC(NCc1cc(Cl)c2c(c1)OCCO2)C(N)=O
InChIInChI=1S/C12H15ClN2O3/c1-7(12(14)16)15-6-8-4-9(13)11-10(5-8)17-2-3-18-11/h4-5,7,15H,2-3,6H2,1H3,(H2,14,16)
InChIKeyQLCWYZLOCANPTI-UHFFFAOYSA-N
XLogP1.07
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-N-methylpropanamide
CID 61057618
methyl 2-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propanoate
CID 60780671
(2R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-3-methylbutanoic acid
CID 120511070
(2S)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-3-methylbutan-1-ol
CID 79254272
3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]butan-1-ol
CID 78997976
methyl (2S)-2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanoate
CID 43723662
(2R)-2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-3-methylbutanoic acid
CID 120511120
(2R)-2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2-phenylacetamide
CID 33479250
N-[2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]ethyl]-2-methylpropanamide
CID 43217103
2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanoic acid
CID 54959722
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylpropan-1-amine
CID 43087517
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(2-methylpropylamino)acetamide
CID 60996487

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanamide?
The IUPAC name of 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanamide (CID 43402374) is 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanamide.
What is the SMILES notation for 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanamide?
The canonical SMILES for 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanamide is CC(NCc1cc(Cl)c2c(c1)OCCO2)C(N)=O.
What is the InChIKey of 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanamide?
The InChIKey is QLCWYZLOCANPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3/c1-7(12(14)16)15-6-8-4-9(13)11-10(5-8)17-2-3-18-11/h4-5,7,15H,2-3,6H2,1H3,(H2,14,16).
What are the key properties of 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanamide?
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanamide has a molecular weight of 270.72 g/mol, XLogP of 1.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanamide is sourced from PubChem (CID 43402374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).