N-methyl-N'-[(6-methyl-1,3-benzodioxol-5-yl)methyl]propane-1,3-diamine

C13H20N2O2 — CID 115197882

IUPACN-methyl-N'-[(6-methyl-1,3-benzodioxol-5-yl)methyl]propane-1,3-diamine
SMILESCNCCCNCc1cc2c(cc1C)OCO2
InChIInChI=1S/C13H20N2O2/c1-10-6-12-13(17-9-16-12)7-11(10)8-15-5-3-4-14-2/h6-7,14-15H,3-5,8-9H2,1-2H3
InChIKeyLETSDFWOZZABNA-UHFFFAOYSA-N
MW236.31 g/mol
LogP1.42
Rot. Bonds6

About N-methyl-N'-[(6-methyl-1,3-benzodioxol-5-yl)methyl]propane-1,3-diamine

N-methyl-N'-[(6-methyl-1,3-benzodioxol-5-yl)methyl]propane-1,3-diamine (PubChem CID 115197882) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is N-methyl-N'-[(6-methyl-1,3-benzodioxol-5-yl)methyl]propane-1,3-diamine.

Molecular Properties

Compound NameN-methyl-N'-[(6-methyl-1,3-benzodioxol-5-yl)methyl]propane-1,3-diamine
PubChem CID115197882
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC NameN-methyl-N'-[(6-methyl-1,3-benzodioxol-5-yl)methyl]propane-1,3-diamine
SMILESCNCCCNCc1cc2c(cc1C)OCO2
InChIInChI=1S/C13H20N2O2/c1-10-6-12-13(17-9-16-12)7-11(10)8-15-5-3-4-14-2/h6-7,14-15H,3-5,8-9H2,1-2H3
InChIKeyLETSDFWOZZABNA-UHFFFAOYSA-N
XLogP1.42
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]ethanamine
CID 115214886
5-[(6-methyl-1,3-benzodioxol-5-yl)methylamino]pentanoic acid
CID 115219066
2-methyl-N'-[(6-methyl-1,3-benzodioxol-5-yl)methyl]butane-1,4-diamine
CID 115203252
N'-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-methylpropane-1,3-diamine
CID 115197854
1-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]propane-1,2-diamine
CID 115196599
3-[(6-methyl-1,3-benzodioxol-5-yl)methylamino]propane-1,2-diol
CID 115122152
N-methyl-N'-[(2-methyl-5-propan-2-ylphenyl)methyl]propane-1,3-diamine
CID 115197860
1-amino-3-[(6-methyl-1,3-benzodioxol-5-yl)methylamino]propan-2-ol
CID 115121438
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-7-methyloctan-1-amine
CID 43391945
N,N-dimethyl-3-(6-methyl-1,3-benzodioxol-5-yl)propan-1-amine
CID 170865570
6-[(hexylamino)methyl]-1,3-benzodioxol-5-ol
CID 55012501
6-[(octylamino)methyl]-1,3-benzodioxol-5-ol
CID 78916444

Frequently Asked Questions

What is the IUPAC name of N-methyl-N'-[(6-methyl-1,3-benzodioxol-5-yl)methyl]propane-1,3-diamine?
The IUPAC name of N-methyl-N'-[(6-methyl-1,3-benzodioxol-5-yl)methyl]propane-1,3-diamine (CID 115197882) is N-methyl-N'-[(6-methyl-1,3-benzodioxol-5-yl)methyl]propane-1,3-diamine.
What is the SMILES notation for N-methyl-N'-[(6-methyl-1,3-benzodioxol-5-yl)methyl]propane-1,3-diamine?
The canonical SMILES for N-methyl-N'-[(6-methyl-1,3-benzodioxol-5-yl)methyl]propane-1,3-diamine is CNCCCNCc1cc2c(cc1C)OCO2.
What is the InChIKey of N-methyl-N'-[(6-methyl-1,3-benzodioxol-5-yl)methyl]propane-1,3-diamine?
The InChIKey is LETSDFWOZZABNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-10-6-12-13(17-9-16-12)7-11(10)8-15-5-3-4-14-2/h6-7,14-15H,3-5,8-9H2,1-2H3.
What are the key properties of N-methyl-N'-[(6-methyl-1,3-benzodioxol-5-yl)methyl]propane-1,3-diamine?
N-methyl-N'-[(6-methyl-1,3-benzodioxol-5-yl)methyl]propane-1,3-diamine has a molecular weight of 236.31 g/mol, XLogP of 1.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N'-[(6-methyl-1,3-benzodioxol-5-yl)methyl]propane-1,3-diamine is sourced from PubChem (CID 115197882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).