1-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N,N,4-trimethylpyrrolidin-3-amine

C16H25N3O2 — CID 81450189

IUPAC1-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N,N,4-trimethylpyrrolidin-3-amine
SMILESCC1CN(Cc2cc3c(cc2N)OCCO3)CC1N(C)C
InChIInChI=1S/C16H25N3O2/c1-11-8-19(10-14(11)18(2)3)9-12-6-15-16(7-13(12)17)21-5-4-20-15/h6-7,11,14H,4-5,8-10,17H2,1-3H3
InChIKeyVDXCDFKMKZLZTR-UHFFFAOYSA-N
MW291.40 g/mol
LogP1.42
Rot. Bonds3

About 1-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N,N,4-trimethylpyrrolidin-3-amine

1-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N,N,4-trimethylpyrrolidin-3-amine (PubChem CID 81450189) has the molecular formula C16H25N3O2 and a molecular weight of 291.40 g/mol. Its IUPAC name is 1-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N,N,4-trimethylpyrrolidin-3-amine.

Molecular Properties

Compound Name1-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N,N,4-trimethylpyrrolidin-3-amine
PubChem CID81450189
Molecular FormulaC16H25N3O2
Molecular Weight291.40 g/mol
Exact Mass291.19
IUPAC Name1-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N,N,4-trimethylpyrrolidin-3-amine
SMILESCC1CN(Cc2cc3c(cc2N)OCCO3)CC1N(C)C
InChIInChI=1S/C16H25N3O2/c1-11-8-19(10-14(11)18(2)3)9-12-6-15-16(7-13(12)17)21-5-4-20-15/h6-7,11,14H,4-5,8-10,17H2,1-3H3
InChIKeyVDXCDFKMKZLZTR-UHFFFAOYSA-N
XLogP1.42
TPSA50.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N,N,4-trimethylpyrrolidin-3-amine?
The IUPAC name of 1-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N,N,4-trimethylpyrrolidin-3-amine (CID 81450189) is 1-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N,N,4-trimethylpyrrolidin-3-amine.
What is the SMILES notation for 1-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N,N,4-trimethylpyrrolidin-3-amine?
The canonical SMILES for 1-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N,N,4-trimethylpyrrolidin-3-amine is CC1CN(Cc2cc3c(cc2N)OCCO3)CC1N(C)C.
What is the InChIKey of 1-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N,N,4-trimethylpyrrolidin-3-amine?
The InChIKey is VDXCDFKMKZLZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-11-8-19(10-14(11)18(2)3)9-12-6-15-16(7-13(12)17)21-5-4-20-15/h6-7,11,14H,4-5,8-10,17H2,1-3H3.
What are the key properties of 1-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N,N,4-trimethylpyrrolidin-3-amine?
1-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N,N,4-trimethylpyrrolidin-3-amine has a molecular weight of 291.40 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N,N,4-trimethylpyrrolidin-3-amine is sourced from PubChem (CID 81450189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).