3-N-(1,3-benzodioxol-5-ylmethyl)-3-N,3-dimethylbutane-1,3-diamine

C14H22N2O2 — CID 115134817

IUPAC3-N-(1,3-benzodioxol-5-ylmethyl)-3-N,3-dimethylbutane-1,3-diamine
SMILESCN(Cc1ccc2c(c1)OCO2)C(C)(C)CCN
InChIInChI=1S/C14H22N2O2/c1-14(2,6-7-15)16(3)9-11-4-5-12-13(8-11)18-10-17-12/h4-5,8H,6-7,9-10,15H2,1-3H3
InChIKeyZUUFYWMNLHUFHY-UHFFFAOYSA-N
MW250.34 g/mol
LogP1.97
Rot. Bonds5

About 3-N-(1,3-benzodioxol-5-ylmethyl)-3-N,3-dimethylbutane-1,3-diamine

3-N-(1,3-benzodioxol-5-ylmethyl)-3-N,3-dimethylbutane-1,3-diamine (PubChem CID 115134817) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 3-N-(1,3-benzodioxol-5-ylmethyl)-3-N,3-dimethylbutane-1,3-diamine.

Molecular Properties

Compound Name3-N-(1,3-benzodioxol-5-ylmethyl)-3-N,3-dimethylbutane-1,3-diamine
PubChem CID115134817
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name3-N-(1,3-benzodioxol-5-ylmethyl)-3-N,3-dimethylbutane-1,3-diamine
SMILESCN(Cc1ccc2c(c1)OCO2)C(C)(C)CCN
InChIInChI=1S/C14H22N2O2/c1-14(2,6-7-15)16(3)9-11-4-5-12-13(8-11)18-10-17-12/h4-5,8H,6-7,9-10,15H2,1-3H3
InChIKeyZUUFYWMNLHUFHY-UHFFFAOYSA-N
XLogP1.97
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-N-(1,3-benzodioxol-5-ylmethyl)-3-N,3-dimethylbutane-1,3-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-(1,3-benzodioxol-5-ylmethyl)-N'-methylmethanediamine
CID 115225852
N-(1,3-benzodioxol-5-ylmethyl)-N,2-dimethyl-2-(methylamino)propanamide
CID 62847623
[1,3-benzodioxol-5-ylmethyl(methyl)amino]methanol
CID 115229115
1-amino-3-(1,3-benzodioxol-5-yl)-2-methylpropan-2-ol
CID 82023642
N-(1,3-benzodioxol-5-ylmethyl)-N-methylazetidin-3-amine
CID 66188232
4-amino-2-(1,3-benzodioxol-5-yl)butan-2-ol
CID 82395145
4-(1,3-benzodioxol-5-yl)-2-N,2-dimethyl-2-N-(2-methylsulfanylethyl)butane-1,2-diamine
CID 115985607
3-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-N,3-dimethylbutane-1,3-diamine
CID 115135033
4-(1,3-benzodioxol-5-yl)-2-N,2-N-diethyl-2-methylbutane-1,2-diamine
CID 24696093
4-(1,3-benzodioxol-5-yl)-2-methyl-2-N-propylbutane-1,2-diamine
CID 62066747
3-(aminomethyl)-5-(1,3-benzodioxol-5-yl)-3-methylpentanoic acid
CID 66096422
N-(1,3-benzodioxol-5-ylmethyl)-2,2,2-trifluoro-N-methylacetamide
CID 62492139

Frequently Asked Questions

What is the IUPAC name of 3-N-(1,3-benzodioxol-5-ylmethyl)-3-N,3-dimethylbutane-1,3-diamine?
The IUPAC name of 3-N-(1,3-benzodioxol-5-ylmethyl)-3-N,3-dimethylbutane-1,3-diamine (CID 115134817) is 3-N-(1,3-benzodioxol-5-ylmethyl)-3-N,3-dimethylbutane-1,3-diamine.
What is the SMILES notation for 3-N-(1,3-benzodioxol-5-ylmethyl)-3-N,3-dimethylbutane-1,3-diamine?
The canonical SMILES for 3-N-(1,3-benzodioxol-5-ylmethyl)-3-N,3-dimethylbutane-1,3-diamine is CN(Cc1ccc2c(c1)OCO2)C(C)(C)CCN.
What is the InChIKey of 3-N-(1,3-benzodioxol-5-ylmethyl)-3-N,3-dimethylbutane-1,3-diamine?
The InChIKey is ZUUFYWMNLHUFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-14(2,6-7-15)16(3)9-11-4-5-12-13(8-11)18-10-17-12/h4-5,8H,6-7,9-10,15H2,1-3H3.
What are the key properties of 3-N-(1,3-benzodioxol-5-ylmethyl)-3-N,3-dimethylbutane-1,3-diamine?
3-N-(1,3-benzodioxol-5-ylmethyl)-3-N,3-dimethylbutane-1,3-diamine has a molecular weight of 250.34 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(1,3-benzodioxol-5-ylmethyl)-3-N,3-dimethylbutane-1,3-diamine is sourced from PubChem (CID 115134817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).