N',N'-diethyl-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethane-1,2-diamine

C16H26N2O3 — CID 60692548

IUPACN',N'-diethyl-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethane-1,2-diamine
SMILESCCN(CC)CCNCc1cc(OC)c2c(c1)OCCO2
InChIInChI=1S/C16H26N2O3/c1-4-18(5-2)7-6-17-12-13-10-14(19-3)16-15(11-13)20-8-9-21-16/h10-11,17H,4-9,12H2,1-3H3
InChIKeyMOUMLRMIKQVWSS-UHFFFAOYSA-N
MW294.40 g/mol
LogP1.90
Rot. Bonds8

About N',N'-diethyl-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethane-1,2-diamine

N',N'-diethyl-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethane-1,2-diamine (PubChem CID 60692548) has the molecular formula C16H26N2O3 and a molecular weight of 294.40 g/mol. Its IUPAC name is N',N'-diethyl-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN',N'-diethyl-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethane-1,2-diamine
PubChem CID60692548
Molecular FormulaC16H26N2O3
Molecular Weight294.40 g/mol
Exact Mass294.19
IUPAC NameN',N'-diethyl-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethane-1,2-diamine
SMILESCCN(CC)CCNCc1cc(OC)c2c(c1)OCCO2
InChIInChI=1S/C16H26N2O3/c1-4-18(5-2)7-6-17-12-13-10-14(19-3)16-15(11-13)20-8-9-21-16/h10-11,17H,4-9,12H2,1-3H3
InChIKeyMOUMLRMIKQVWSS-UHFFFAOYSA-N
XLogP1.90
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 51.90
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-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]ethane-1,2-diamine
CID 115574436
N'-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]propane-1,3-diamine
CID 60894834
2-butoxy-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine
CID 61170870
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,2-dimethylpropan-1-amine
CID 61166639
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylsulfanylbutan-1-amine
CID 115604427
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]but-2-yn-1-amine
CID 113342021
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(4-methoxyphenyl)methanamine
CID 30610505
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine
CID 103720789
N-ethyl-2-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-N-methylacetamide
CID 104923517
1-cyclobutyl-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine
CID 60790517
1-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 32669709
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-thiophen-2-ylethanamine
CID 60657975

Frequently Asked Questions

What is the IUPAC name of N',N'-diethyl-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethane-1,2-diamine?
The IUPAC name of N',N'-diethyl-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethane-1,2-diamine (CID 60692548) is N',N'-diethyl-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethane-1,2-diamine.
What is the SMILES notation for N',N'-diethyl-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethane-1,2-diamine?
The canonical SMILES for N',N'-diethyl-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethane-1,2-diamine is CCN(CC)CCNCc1cc(OC)c2c(c1)OCCO2.
What is the InChIKey of N',N'-diethyl-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethane-1,2-diamine?
The InChIKey is MOUMLRMIKQVWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-4-18(5-2)7-6-17-12-13-10-14(19-3)16-15(11-13)20-8-9-21-16/h10-11,17H,4-9,12H2,1-3H3.
What are the key properties of N',N'-diethyl-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethane-1,2-diamine?
N',N'-diethyl-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethane-1,2-diamine has a molecular weight of 294.40 g/mol, XLogP of 1.90, 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-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethane-1,2-diamine is sourced from PubChem (CID 60692548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).