2-amino-1-(4-methyl-1,3-benzodioxol-5-yl)propan-1-one

C11H13NO3 — CID 84674987

IUPAC2-amino-1-(4-methyl-1,3-benzodioxol-5-yl)propan-1-one
SMILESCc1c(C(=O)C(C)N)ccc2c1OCO2
InChIInChI=1S/C11H13NO3/c1-6-8(10(13)7(2)12)3-4-9-11(6)15-5-14-9/h3-4,7H,5,12H2,1-2H3
InChIKeySLCLJFAFOPQKLQ-UHFFFAOYSA-N
MW207.23 g/mol
LogP1.25
Rot. Bonds2

About 2-amino-1-(4-methyl-1,3-benzodioxol-5-yl)propan-1-one

2-amino-1-(4-methyl-1,3-benzodioxol-5-yl)propan-1-one (PubChem CID 84674987) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is 2-amino-1-(4-methyl-1,3-benzodioxol-5-yl)propan-1-one.

Molecular Properties

Compound Name2-amino-1-(4-methyl-1,3-benzodioxol-5-yl)propan-1-one
PubChem CID84674987
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name2-amino-1-(4-methyl-1,3-benzodioxol-5-yl)propan-1-one
SMILESCc1c(C(=O)C(C)N)ccc2c1OCO2
InChIInChI=1S/C11H13NO3/c1-6-8(10(13)7(2)12)3-4-9-11(6)15-5-14-9/h3-4,7H,5,12H2,1-2H3
InChIKeySLCLJFAFOPQKLQ-UHFFFAOYSA-N
XLogP1.25
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-amino-1-(4-methyl-1,3-benzodioxol-5-yl)propan-1-one 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

ethyl 3-(4-methyl-1,3-benzodioxol-5-yl)-3-oxopropanoate
CID 70925429
2-amino-1-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]propan-1-one
CID 84703739
1-(4-methyl-1,3-benzodioxol-5-yl)ethanol
CID 84657265
4,5-dimethyl-1,3-benzodioxole
CID 12958464
5-[(1R)-1-aminoethyl]-1,3-benzodioxol-4-ol
CID 130739560
(2S)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)propanamide
CID 61211159
2-amino-1-(3-bromo-4-fluoro-2-methylphenyl)propan-1-one
CID 84806362
2-amino-1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)propan-1-one
CID 84689622
1-(4-methylsulfonyl-1,3-benzodioxol-5-yl)propan-2-amine
CID 117396524
3-amino-3-(6-bromo-7-methyl-1,3-benzodioxol-5-yl)propanoic acid
CID 117486124
3-amino-1-(4-methylsulfonyl-1,3-benzodioxol-5-yl)propan-1-one
CID 117430859
methyl 2-hydroxy-2-(5-methyl-1,3-benzodioxol-4-yl)acetate
CID 117321446

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(4-methyl-1,3-benzodioxol-5-yl)propan-1-one?
The IUPAC name of 2-amino-1-(4-methyl-1,3-benzodioxol-5-yl)propan-1-one (CID 84674987) is 2-amino-1-(4-methyl-1,3-benzodioxol-5-yl)propan-1-one.
What is the SMILES notation for 2-amino-1-(4-methyl-1,3-benzodioxol-5-yl)propan-1-one?
The canonical SMILES for 2-amino-1-(4-methyl-1,3-benzodioxol-5-yl)propan-1-one is Cc1c(C(=O)C(C)N)ccc2c1OCO2.
What is the InChIKey of 2-amino-1-(4-methyl-1,3-benzodioxol-5-yl)propan-1-one?
The InChIKey is SLCLJFAFOPQKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c1-6-8(10(13)7(2)12)3-4-9-11(6)15-5-14-9/h3-4,7H,5,12H2,1-2H3.
What are the key properties of 2-amino-1-(4-methyl-1,3-benzodioxol-5-yl)propan-1-one?
2-amino-1-(4-methyl-1,3-benzodioxol-5-yl)propan-1-one has a molecular weight of 207.23 g/mol, XLogP of 1.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(4-methyl-1,3-benzodioxol-5-yl)propan-1-one is sourced from PubChem (CID 84674987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).