1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propylethane-1,2-diamine

C13H20N2O2 — CID 55030455

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propylethane-1,2-diamine
SMILESCCCNC(CN)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H20N2O2/c1-2-5-15-11(9-14)10-3-4-12-13(8-10)17-7-6-16-12/h3-4,8,11,15H,2,5-7,9,14H2,1H3
InChIKeyYECRJZZQMLDWSK-UHFFFAOYSA-N
MW236.31 g/mol
LogP1.46
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propylethane-1,2-diamine

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propylethane-1,2-diamine (PubChem CID 55030455) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propylethane-1,2-diamine.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propylethane-1,2-diamine
PubChem CID55030455
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propylethane-1,2-diamine
SMILESCCCNC(CN)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H20N2O2/c1-2-5-15-11(9-14)10-3-4-12-13(8-10)17-7-6-16-12/h3-4,8,11,15H,2,5-7,9,14H2,1H3
InChIKeyYECRJZZQMLDWSK-UHFFFAOYSA-N
XLogP1.46
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,3-dihydro-1-benzofuran-5-yl)-N-propylethane-1,2-diamine
CID 62065655
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-propylbutan-1-amine
CID 43495241
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylidene-N-propylpentan-1-amine
CID 105005676
N-[2-tert-butylsulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propan-1-amine
CID 64612616
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(2-methylprop-2-enoxy)ethyl]ethane-1,2-diamine
CID 114466498
N-(cyclopropylmethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethane-1,2-diamine
CID 65384605
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(furan-3-yl)ethyl]propan-1-amine
CID 105029671
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-prop-2-ynylethane-1,2-diamine
CID 65380967
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylpropan-1-amine
CID 43490454
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethoxyethyl]propan-1-amine
CID 79493590
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(2-methylprop-2-enyl)ethane-1,2-diamine
CID 114616090
2-(2,3-dihydro-1,4-benzodioxin-6-yl)pentan-1-amine
CID 70125618

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propylethane-1,2-diamine?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propylethane-1,2-diamine (CID 55030455) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propylethane-1,2-diamine.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propylethane-1,2-diamine?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propylethane-1,2-diamine is CCCNC(CN)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propylethane-1,2-diamine?
The InChIKey is YECRJZZQMLDWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-2-5-15-11(9-14)10-3-4-12-13(8-10)17-7-6-16-12/h3-4,8,11,15H,2,5-7,9,14H2,1H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propylethane-1,2-diamine?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propylethane-1,2-diamine has a molecular weight of 236.31 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propylethane-1,2-diamine is sourced from PubChem (CID 55030455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).