N',N'-diethyl-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]ethane-1,2-diamine

C15H24N2O3 — CID 115574436

IUPACN',N'-diethyl-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]ethane-1,2-diamine
SMILESCCN(CC)CCNCc1cc(OC)c2c(c1)OCO2
InChIInChI=1S/C15H24N2O3/c1-4-17(5-2)7-6-16-10-12-8-13(18-3)15-14(9-12)19-11-20-15/h8-9,16H,4-7,10-11H2,1-3H3
InChIKeyADDLTOJFYQINKZ-UHFFFAOYSA-N
MW280.37 g/mol
LogP1.86
Rot. Bonds8

About N',N'-diethyl-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]ethane-1,2-diamine

N',N'-diethyl-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]ethane-1,2-diamine (PubChem CID 115574436) has the molecular formula C15H24N2O3 and a molecular weight of 280.37 g/mol. Its IUPAC name is N',N'-diethyl-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN',N'-diethyl-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]ethane-1,2-diamine
PubChem CID115574436
Molecular FormulaC15H24N2O3
Molecular Weight280.37 g/mol
Exact Mass280.18
IUPAC NameN',N'-diethyl-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]ethane-1,2-diamine
SMILESCCN(CC)CCNCc1cc(OC)c2c(c1)OCO2
InChIInChI=1S/C15H24N2O3/c1-4-17(5-2)7-6-16-10-12-8-13(18-3)15-14(9-12)19-11-20-15/h8-9,16H,4-7,10-11H2,1-3H3
InChIKeyADDLTOJFYQINKZ-UHFFFAOYSA-N
XLogP1.86
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N',N'-diethyl-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethane-1,2-diamine
CID 60692548
N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]propane-1,3-diamine
CID 134686709
N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]heptane-1,7-diamine
CID 53484108
2-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]ethanol
CID 115572492
4-methoxy-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]butan-1-amine
CID 115608350
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-en-1-amine
CID 115572023
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-5-methylhexan-1-amine
CID 115644476
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2,2-dimethylpropan-1-amine
CID 115592517
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2,2-dimethylbutan-1-amine
CID 103460586
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine
CID 103720725
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
CID 115581098
5-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]-2-methylpentan-1-ol
CID 103859589

Frequently Asked Questions

What is the IUPAC name of N',N'-diethyl-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]ethane-1,2-diamine?
The IUPAC name of N',N'-diethyl-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]ethane-1,2-diamine (CID 115574436) is N',N'-diethyl-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]ethane-1,2-diamine.
What is the SMILES notation for N',N'-diethyl-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]ethane-1,2-diamine?
The canonical SMILES for N',N'-diethyl-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]ethane-1,2-diamine is CCN(CC)CCNCc1cc(OC)c2c(c1)OCO2.
What is the InChIKey of N',N'-diethyl-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]ethane-1,2-diamine?
The InChIKey is ADDLTOJFYQINKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3/c1-4-17(5-2)7-6-16-10-12-8-13(18-3)15-14(9-12)19-11-20-15/h8-9,16H,4-7,10-11H2,1-3H3.
What are the key properties of N',N'-diethyl-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]ethane-1,2-diamine?
N',N'-diethyl-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]ethane-1,2-diamine has a molecular weight of 280.37 g/mol, XLogP of 1.86, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-diethyl-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]ethane-1,2-diamine is sourced from PubChem (CID 115574436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).