1-(1,3-benzodioxol-5-yl)-N'-methyl-N'-[(1-methylpyrrolidin-3-yl)methyl]ethane-1,2-diamine

C16H25N3O2 — CID 63275991

IUPAC1-(1,3-benzodioxol-5-yl)-N'-methyl-N'-[(1-methylpyrrolidin-3-yl)methyl]ethane-1,2-diamine
SMILESCN1CCC(CN(C)CC(N)c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C16H25N3O2/c1-18-6-5-12(8-18)9-19(2)10-14(17)13-3-4-15-16(7-13)21-11-20-15/h3-4,7,12,14H,5-6,8-11,17H2,1-2H3
InChIKeyMGWLSZHDUPHBMG-UHFFFAOYSA-N
MW291.40 g/mol
LogP1.30
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-N'-methyl-N'-[(1-methylpyrrolidin-3-yl)methyl]ethane-1,2-diamine

1-(1,3-benzodioxol-5-yl)-N'-methyl-N'-[(1-methylpyrrolidin-3-yl)methyl]ethane-1,2-diamine (PubChem CID 63275991) has the molecular formula C16H25N3O2 and a molecular weight of 291.40 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N'-methyl-N'-[(1-methylpyrrolidin-3-yl)methyl]ethane-1,2-diamine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N'-methyl-N'-[(1-methylpyrrolidin-3-yl)methyl]ethane-1,2-diamine
PubChem CID63275991
Molecular FormulaC16H25N3O2
Molecular Weight291.40 g/mol
Exact Mass291.19
IUPAC Name1-(1,3-benzodioxol-5-yl)-N'-methyl-N'-[(1-methylpyrrolidin-3-yl)methyl]ethane-1,2-diamine
SMILESCN1CCC(CN(C)CC(N)c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C16H25N3O2/c1-18-6-5-12(8-18)9-19(2)10-14(17)13-3-4-15-16(7-13)21-11-20-15/h3-4,7,12,14H,5-6,8-11,17H2,1-2H3
InChIKeyMGWLSZHDUPHBMG-UHFFFAOYSA-N
XLogP1.30
TPSA50.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(1,3-benzodioxol-5-yl)-N'-methyl-N'-[(1-methylpyrrolidin-3-yl)methyl]ethane-1,2-diamine with MolForge

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Related Compounds

N'-methyl-N'-[(1-methylpyrrolidin-3-yl)methyl]-1-thiophen-2-ylethane-1,2-diamine
CID 113279452
1-(1,3-benzodioxol-5-yl)-2-[(1-methylpyrrolidin-3-yl)methylamino]ethanol
CID 60908868
1-(1,3-benzodioxol-5-yl)-N'-cyclopropyl-N'-ethylethane-1,2-diamine
CID 43264160
(1R)-1-(1,3-benzodioxol-5-yl)-2-cyclopropylethanamine;hydrochloride
CID 171216786
1-(4-bromophenyl)-N'-methyl-N'-[(1-methylpyrrolidin-3-yl)methyl]propane-1,3-diamine
CID 63274523
1-(1,3-benzodioxol-5-yl)-N'-(cyclopentylmethyl)-N,N'-dimethylethane-1,2-diamine
CID 63631410
[1-[1-(1,3-benzodioxol-5-yl)ethyl]pyrrolidin-3-yl]methanamine
CID 55029462
(1S)-1-(1,3-benzodioxol-5-yl)ethane-1,2-diamine
CID 55278725
(1S)-1-(1,3-benzodioxol-5-yl)pentan-1-amine;hydrochloride
CID 171236418
2-amino-3-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]propan-1-ol
CID 64788626
1-(1,3-benzodioxol-5-yl)-N'-ethyl-N'-propan-2-ylethane-1,2-diamine
CID 43265749
N'-cyclopentyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-methylethane-1,2-diamine
CID 43267145

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N'-methyl-N'-[(1-methylpyrrolidin-3-yl)methyl]ethane-1,2-diamine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N'-methyl-N'-[(1-methylpyrrolidin-3-yl)methyl]ethane-1,2-diamine (CID 63275991) is 1-(1,3-benzodioxol-5-yl)-N'-methyl-N'-[(1-methylpyrrolidin-3-yl)methyl]ethane-1,2-diamine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N'-methyl-N'-[(1-methylpyrrolidin-3-yl)methyl]ethane-1,2-diamine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N'-methyl-N'-[(1-methylpyrrolidin-3-yl)methyl]ethane-1,2-diamine is CN1CCC(CN(C)CC(N)c2ccc3c(c2)OCO3)C1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N'-methyl-N'-[(1-methylpyrrolidin-3-yl)methyl]ethane-1,2-diamine?
The InChIKey is MGWLSZHDUPHBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-18-6-5-12(8-18)9-19(2)10-14(17)13-3-4-15-16(7-13)21-11-20-15/h3-4,7,12,14H,5-6,8-11,17H2,1-2H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N'-methyl-N'-[(1-methylpyrrolidin-3-yl)methyl]ethane-1,2-diamine?
1-(1,3-benzodioxol-5-yl)-N'-methyl-N'-[(1-methylpyrrolidin-3-yl)methyl]ethane-1,2-diamine has a molecular weight of 291.40 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N'-methyl-N'-[(1-methylpyrrolidin-3-yl)methyl]ethane-1,2-diamine is sourced from PubChem (CID 63275991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).