N'-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)butane-1,4-diamine

C13H20N2O2 — CID 60894893

IUPACN'-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)butane-1,4-diamine
SMILESNCCCCNCc1ccc2c(c1)OCCO2
InChIInChI=1S/C13H20N2O2/c14-5-1-2-6-15-10-11-3-4-12-13(9-11)17-8-7-16-12/h3-4,9,15H,1-2,5-8,10,14H2
InChIKeyKREVFMIEUDDXDY-UHFFFAOYSA-N
MW236.31 g/mol
LogP1.29
Rot. Bonds6

About N'-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)butane-1,4-diamine

N'-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)butane-1,4-diamine (PubChem CID 60894893) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is N'-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)butane-1,4-diamine.

Molecular Properties

Compound NameN'-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)butane-1,4-diamine
PubChem CID60894893
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC NameN'-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)butane-1,4-diamine
SMILESNCCCCNCc1ccc2c(c1)OCCO2
InChIInChI=1S/C13H20N2O2/c14-5-1-2-6-15-10-11-3-4-12-13(9-11)17-8-7-16-12/h3-4,9,15H,1-2,5-8,10,14H2
InChIKeyKREVFMIEUDDXDY-UHFFFAOYSA-N
XLogP1.29
TPSA56.51 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 ≤ 51.29
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

N'-(1,3-benzodioxol-5-ylmethyl)propane-1,3-diamine
CID 60890082
N'-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2,2-dimethylbutane-1,4-diamine
CID 115204866
5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)pentan-2-one
CID 115236441
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)methanediamine
CID 115225690
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-propan-2-yloxypropan-1-amine;hydrochloride
CID 17207031
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methoxyethanamine
CID 17056671
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine
CID 3710308
N-(chloromethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 115262976
N-(1,3-benzodioxol-5-ylmethyl)butan-1-amine
CID 4721993
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-propan-2-yloxybutan-1-amine
CID 106007539
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)thiohydroxylamine
CID 163890520
N-(1,3-benzodioxol-5-ylmethyl)-2-fluoroethanamine
CID 80695679

Frequently Asked Questions

What is the IUPAC name of N'-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)butane-1,4-diamine?
The IUPAC name of N'-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)butane-1,4-diamine (CID 60894893) is N'-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)butane-1,4-diamine.
What is the SMILES notation for N'-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)butane-1,4-diamine?
The canonical SMILES for N'-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)butane-1,4-diamine is NCCCCNCc1ccc2c(c1)OCCO2.
What is the InChIKey of N'-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)butane-1,4-diamine?
The InChIKey is KREVFMIEUDDXDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c14-5-1-2-6-15-10-11-3-4-12-13(9-11)17-8-7-16-12/h3-4,9,15H,1-2,5-8,10,14H2.
What are the key properties of N'-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)butane-1,4-diamine?
N'-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)butane-1,4-diamine has a molecular weight of 236.31 g/mol, XLogP of 1.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)butane-1,4-diamine is sourced from PubChem (CID 60894893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).