(6-amino-1,3-benzodioxol-5-yl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone

C15H21N3O3 — CID 103543301

IUPAC(6-amino-1,3-benzodioxol-5-yl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone
SMILESCC1CN(C(=O)c2cc3c(cc2N)OCO3)CC1N(C)C
InChIInChI=1S/C15H21N3O3/c1-9-6-18(7-12(9)17(2)3)15(19)10-4-13-14(5-11(10)16)21-8-20-13/h4-5,9,12H,6-8,16H2,1-3H3
InChIKeyABWXHJDEYPCPIY-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.02
Rot. Bonds2

About (6-amino-1,3-benzodioxol-5-yl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone

(6-amino-1,3-benzodioxol-5-yl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone (PubChem CID 103543301) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is (6-amino-1,3-benzodioxol-5-yl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(6-amino-1,3-benzodioxol-5-yl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone
PubChem CID103543301
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name(6-amino-1,3-benzodioxol-5-yl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone
SMILESCC1CN(C(=O)c2cc3c(cc2N)OCO3)CC1N(C)C
InChIInChI=1S/C15H21N3O3/c1-9-6-18(7-12(9)17(2)3)15(19)10-4-13-14(5-11(10)16)21-8-20-13/h4-5,9,12H,6-8,16H2,1-3H3
InChIKeyABWXHJDEYPCPIY-UHFFFAOYSA-N
XLogP1.02
TPSA68.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(7-chloro-1,3-benzodioxol-5-yl)-[(3R,4R)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone
CID 97093358
(7-chloro-1,3-benzodioxol-5-yl)-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone
CID 97093361
(6-amino-1,3-benzodioxol-5-yl)-(4-hydroxypiperidin-1-yl)methanone
CID 103542769
(2-amino-3-methylphenyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone
CID 81458828
methyl 1-(6-amino-1,3-benzodioxole-5-carbonyl)pyrrolidine-3-carboxylate
CID 103543283
(6-amino-1,3-benzodioxol-5-yl)-(2,3-dimethylpiperidin-1-yl)methanone
CID 103543065
(2-bromo-5-fluorophenyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone
CID 79026052
(2-chlorofuran-3-yl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone
CID 106687066
(4-chloro-2-hydroxyphenyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone
CID 79026063
5-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]-2,4-dimethylbenzenesulfonamide
CID 96513249
(6-amino-1,3-benzodioxol-5-yl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 103543500
[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-(3-hydroxy-2-methylphenyl)methanone
CID 82829048

Frequently Asked Questions

What is the IUPAC name of (6-amino-1,3-benzodioxol-5-yl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone?
The IUPAC name of (6-amino-1,3-benzodioxol-5-yl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone (CID 103543301) is (6-amino-1,3-benzodioxol-5-yl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone.
What is the SMILES notation for (6-amino-1,3-benzodioxol-5-yl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone?
The canonical SMILES for (6-amino-1,3-benzodioxol-5-yl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone is CC1CN(C(=O)c2cc3c(cc2N)OCO3)CC1N(C)C.
What is the InChIKey of (6-amino-1,3-benzodioxol-5-yl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone?
The InChIKey is ABWXHJDEYPCPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-9-6-18(7-12(9)17(2)3)15(19)10-4-13-14(5-11(10)16)21-8-20-13/h4-5,9,12H,6-8,16H2,1-3H3.
What are the key properties of (6-amino-1,3-benzodioxol-5-yl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone?
(6-amino-1,3-benzodioxol-5-yl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone has a molecular weight of 291.35 g/mol, XLogP of 1.02, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-amino-1,3-benzodioxol-5-yl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 103543301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).