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

C13H20N2O3 — CID 60894834

IUPACN'-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]propane-1,3-diamine
SMILESCOc1cc(CNCCCN)cc2c1OCCO2
InChIInChI=1S/C13H20N2O3/c1-16-11-7-10(9-15-4-2-3-14)8-12-13(11)18-6-5-17-12/h7-8,15H,2-6,9,14H2,1H3
InChIKeyYCGJUCINQGOKMA-UHFFFAOYSA-N
MW252.31 g/mol
LogP0.90
Rot. Bonds6

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

N'-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]propane-1,3-diamine (PubChem CID 60894834) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is N'-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]propane-1,3-diamine
PubChem CID60894834
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC NameN'-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]propane-1,3-diamine
SMILESCOc1cc(CNCCCN)cc2c1OCCO2
InChIInChI=1S/C13H20N2O3/c1-16-11-7-10(9-15-4-2-3-14)8-12-13(11)18-6-5-17-12/h7-8,15H,2-6,9,14H2,1H3
InChIKeyYCGJUCINQGOKMA-UHFFFAOYSA-N
XLogP0.90
TPSA65.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 50.90
H-Bond Donors ≤ 52
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'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]propane-1,3-diamine
CID 134686709
N',N'-diethyl-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethane-1,2-diamine
CID 60692548
2-butoxy-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine
CID 61170870
N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]heptane-1,7-diamine
CID 53484108
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
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-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-5-methylhexan-1-amine
CID 115644476
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'-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]propane-1,3-diamine?
The IUPAC name of N'-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]propane-1,3-diamine (CID 60894834) is N'-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]propane-1,3-diamine.
What is the SMILES notation for N'-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]propane-1,3-diamine?
The canonical SMILES for N'-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]propane-1,3-diamine is COc1cc(CNCCCN)cc2c1OCCO2.
What is the InChIKey of N'-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]propane-1,3-diamine?
The InChIKey is YCGJUCINQGOKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-16-11-7-10(9-15-4-2-3-14)8-12-13(11)18-6-5-17-12/h7-8,15H,2-6,9,14H2,1H3.
What are the key properties of N'-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]propane-1,3-diamine?
N'-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]propane-1,3-diamine has a molecular weight of 252.31 g/mol, XLogP of 0.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]propane-1,3-diamine is sourced from PubChem (CID 60894834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).