N-(3-amino-2-methylpropyl)-N-methyl-1,3-benzodioxole-5-carboxamide

C13H18N2O3 — CID 54992436

IUPACN-(3-amino-2-methylpropyl)-N-methyl-1,3-benzodioxole-5-carboxamide
SMILESCC(CN)CN(C)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H18N2O3/c1-9(6-14)7-15(2)13(16)10-3-4-11-12(5-10)18-8-17-11/h3-5,9H,6-8,14H2,1-2H3
InChIKeyZBXSUTMDQBBTCJ-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.08
Rot. Bonds4

About N-(3-amino-2-methylpropyl)-N-methyl-1,3-benzodioxole-5-carboxamide

N-(3-amino-2-methylpropyl)-N-methyl-1,3-benzodioxole-5-carboxamide (PubChem CID 54992436) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is N-(3-amino-2-methylpropyl)-N-methyl-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-(3-amino-2-methylpropyl)-N-methyl-1,3-benzodioxole-5-carboxamide
PubChem CID54992436
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC NameN-(3-amino-2-methylpropyl)-N-methyl-1,3-benzodioxole-5-carboxamide
SMILESCC(CN)CN(C)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H18N2O3/c1-9(6-14)7-15(2)13(16)10-3-4-11-12(5-10)18-8-17-11/h3-5,9H,6-8,14H2,1-2H3
InChIKeyZBXSUTMDQBBTCJ-UHFFFAOYSA-N
XLogP1.08
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(3-amino-2-methylpropyl)-N-methyl-1,3-benzodioxole-5-carboxamide 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

N-(3-amino-3-hydroxyimino-2-methylpropyl)-N-methyl-1,3-benzodioxole-5-carboxamide
CID 76910914
N-(chloromethyl)-N-methyl-1,3-benzodioxole-5-carboxamide
CID 10331338
N-(2-hydroxyethyl)-N-methyl-1,3-benzodioxole-5-carboxamide
CID 39245580
N,N-bis(2-methylpropyl)-1,3-benzodioxole-5-carboxamide
CID 4668559
N-(2-amino-2-hydroxyiminoethyl)-N-methyl-1,3-benzodioxole-5-carboxamide
CID 76929094
N-ethyl-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 134057917
4-[1,3-benzodioxole-5-carbonyl(methyl)amino]butanoic acid
CID 43090104
N-(3-hydroxybutyl)-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 115673368
N-[(2S)-1-ethylsulfonylpropan-2-yl]-N-methyl-1,3-benzodioxole-5-carboxamide
CID 95625359
N-(1-ethylsulfonylpropan-2-yl)-N-methyl-1,3-benzodioxole-5-carboxamide
CID 56805506
methyl 3-[1,3-benzodioxole-5-carbonyl(methyl)amino]propanoate
CID 54980166
(2R,3R)-1-(1,3-benzodioxol-5-yl)-2,3-dimethylpentane-1,4-dione
CID 132529759

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2-methylpropyl)-N-methyl-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-(3-amino-2-methylpropyl)-N-methyl-1,3-benzodioxole-5-carboxamide (CID 54992436) is N-(3-amino-2-methylpropyl)-N-methyl-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-(3-amino-2-methylpropyl)-N-methyl-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-(3-amino-2-methylpropyl)-N-methyl-1,3-benzodioxole-5-carboxamide is CC(CN)CN(C)C(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-(3-amino-2-methylpropyl)-N-methyl-1,3-benzodioxole-5-carboxamide?
The InChIKey is ZBXSUTMDQBBTCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-9(6-14)7-15(2)13(16)10-3-4-11-12(5-10)18-8-17-11/h3-5,9H,6-8,14H2,1-2H3.
What are the key properties of N-(3-amino-2-methylpropyl)-N-methyl-1,3-benzodioxole-5-carboxamide?
N-(3-amino-2-methylpropyl)-N-methyl-1,3-benzodioxole-5-carboxamide has a molecular weight of 250.30 g/mol, XLogP of 1.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2-methylpropyl)-N-methyl-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 54992436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).