6-N-methyl-6-N-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine

C15H23N3O2 — CID 63207002

IUPAC6-N-methyl-6-N-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
SMILESCN(CCN1CCCC1)c1cc2c(cc1N)OCCO2
InChIInChI=1S/C15H23N3O2/c1-17(6-7-18-4-2-3-5-18)13-11-15-14(10-12(13)16)19-8-9-20-15/h10-11H,2-9,16H2,1H3
InChIKeyIFUSIESLFVMSJL-UHFFFAOYSA-N
MW277.37 g/mol
LogP1.57
Rot. Bonds4

About 6-N-methyl-6-N-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine

6-N-methyl-6-N-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine (PubChem CID 63207002) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 6-N-methyl-6-N-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine.

Molecular Properties

Compound Name6-N-methyl-6-N-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
PubChem CID63207002
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name6-N-methyl-6-N-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
SMILESCN(CCN1CCCC1)c1cc2c(cc1N)OCCO2
InChIInChI=1S/C15H23N3O2/c1-17(6-7-18-4-2-3-5-18)13-11-15-14(10-12(13)16)19-8-9-20-15/h10-11H,2-9,16H2,1H3
InChIKeyIFUSIESLFVMSJL-UHFFFAOYSA-N
XLogP1.57
TPSA50.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-N-methyl-6-N-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine?
The IUPAC name of 6-N-methyl-6-N-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine (CID 63207002) is 6-N-methyl-6-N-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine.
What is the SMILES notation for 6-N-methyl-6-N-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine?
The canonical SMILES for 6-N-methyl-6-N-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine is CN(CCN1CCCC1)c1cc2c(cc1N)OCCO2.
What is the InChIKey of 6-N-methyl-6-N-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine?
The InChIKey is IFUSIESLFVMSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-17(6-7-18-4-2-3-5-18)13-11-15-14(10-12(13)16)19-8-9-20-15/h10-11H,2-9,16H2,1H3.
What are the key properties of 6-N-methyl-6-N-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine?
6-N-methyl-6-N-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine has a molecular weight of 277.37 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-methyl-6-N-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine is sourced from PubChem (CID 63207002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).