6-methyl-N-[(5-methylpyrazolidin-3-yl)methyl]-1,3-benzodioxol-5-amine

C13H19N3O2 — CID 74663031

IUPAC6-methyl-N-[(5-methylpyrazolidin-3-yl)methyl]-1,3-benzodioxol-5-amine
SMILESCc1cc2c(cc1NCC1CC(C)NN1)OCO2
InChIInChI=1S/C13H19N3O2/c1-8-3-12-13(18-7-17-12)5-11(8)14-6-10-4-9(2)15-16-10/h3,5,9-10,14-16H,4,6-7H2,1-2H3
InChIKeyRZHKTRCQZOJLCW-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.39
Rot. Bonds3

About 6-methyl-N-[(5-methylpyrazolidin-3-yl)methyl]-1,3-benzodioxol-5-amine

6-methyl-N-[(5-methylpyrazolidin-3-yl)methyl]-1,3-benzodioxol-5-amine (PubChem CID 74663031) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 6-methyl-N-[(5-methylpyrazolidin-3-yl)methyl]-1,3-benzodioxol-5-amine.

Molecular Properties

Compound Name6-methyl-N-[(5-methylpyrazolidin-3-yl)methyl]-1,3-benzodioxol-5-amine
PubChem CID74663031
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name6-methyl-N-[(5-methylpyrazolidin-3-yl)methyl]-1,3-benzodioxol-5-amine
SMILESCc1cc2c(cc1NCC1CC(C)NN1)OCO2
InChIInChI=1S/C13H19N3O2/c1-8-3-12-13(18-7-17-12)5-11(8)14-6-10-4-9(2)15-16-10/h3,5,9-10,14-16H,4,6-7H2,1-2H3
InChIKeyRZHKTRCQZOJLCW-UHFFFAOYSA-N
XLogP1.39
TPSA54.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-methyl-N-(morpholin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 115237864
2-methyl-1-[(6-methyl-1,3-benzodioxol-5-yl)amino]propan-2-ol
CID 115136804
3-[(6-methyl-1,3-benzodioxol-5-yl)amino]propane-1-thiol
CID 115224661
2-methyl-2-N-(6-methyl-1,3-benzodioxol-5-yl)propane-1,2-diamine
CID 115131703
6-methyl-N-propan-2-yl-1,3-benzodioxol-5-amine
CID 83698244
6-methyl-N-(2-morpholin-2-ylethyl)-1,3-benzodioxol-5-amine
CID 115239132
7-methyl-N-(piperidin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 115209510
2-[(6-methyl-1,3-benzodioxol-5-yl)carbamoyl]cyclobutane-1-carboxylic acid
CID 120977573
2-methyl-N'-(6-methyl-1,3-benzodioxol-5-yl)butane-1,4-diamine
CID 115203011
1-[[(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]cyclopropane-1-carbonitrile
CID 115242026
3-methyl-2-[[(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]butanenitrile
CID 115254302
2,2-dimethyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]-3-oxopropanoic acid
CID 115163959

Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-[(5-methylpyrazolidin-3-yl)methyl]-1,3-benzodioxol-5-amine?
The IUPAC name of 6-methyl-N-[(5-methylpyrazolidin-3-yl)methyl]-1,3-benzodioxol-5-amine (CID 74663031) is 6-methyl-N-[(5-methylpyrazolidin-3-yl)methyl]-1,3-benzodioxol-5-amine.
What is the SMILES notation for 6-methyl-N-[(5-methylpyrazolidin-3-yl)methyl]-1,3-benzodioxol-5-amine?
The canonical SMILES for 6-methyl-N-[(5-methylpyrazolidin-3-yl)methyl]-1,3-benzodioxol-5-amine is Cc1cc2c(cc1NCC1CC(C)NN1)OCO2.
What is the InChIKey of 6-methyl-N-[(5-methylpyrazolidin-3-yl)methyl]-1,3-benzodioxol-5-amine?
The InChIKey is RZHKTRCQZOJLCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-8-3-12-13(18-7-17-12)5-11(8)14-6-10-4-9(2)15-16-10/h3,5,9-10,14-16H,4,6-7H2,1-2H3.
What are the key properties of 6-methyl-N-[(5-methylpyrazolidin-3-yl)methyl]-1,3-benzodioxol-5-amine?
6-methyl-N-[(5-methylpyrazolidin-3-yl)methyl]-1,3-benzodioxol-5-amine has a molecular weight of 249.31 g/mol, XLogP of 1.39, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-[(5-methylpyrazolidin-3-yl)methyl]-1,3-benzodioxol-5-amine is sourced from PubChem (CID 74663031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).