N-(1,3-benzodioxol-5-yl)-1-(furan-2-yl)ethane-1,2-diamine

C13H14N2O3 — CID 82130636

IUPACN-(1,3-benzodioxol-5-yl)-1-(furan-2-yl)ethane-1,2-diamine
SMILESNCC(Nc1ccc2c(c1)OCO2)c1ccco1
InChIInChI=1S/C13H14N2O3/c14-7-10(11-2-1-5-16-11)15-9-3-4-12-13(6-9)18-8-17-12/h1-6,10,15H,7-8,14H2
InChIKeyHASDGNIFXPKKPY-UHFFFAOYSA-N
MW246.27 g/mol
LogP2.12
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-1-(furan-2-yl)ethane-1,2-diamine

N-(1,3-benzodioxol-5-yl)-1-(furan-2-yl)ethane-1,2-diamine (PubChem CID 82130636) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-1-(furan-2-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-1-(furan-2-yl)ethane-1,2-diamine
PubChem CID82130636
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC NameN-(1,3-benzodioxol-5-yl)-1-(furan-2-yl)ethane-1,2-diamine
SMILESNCC(Nc1ccc2c(c1)OCO2)c1ccco1
InChIInChI=1S/C13H14N2O3/c14-7-10(11-2-1-5-16-11)15-9-3-4-12-13(6-9)18-8-17-12/h1-6,10,15H,7-8,14H2
InChIKeyHASDGNIFXPKKPY-UHFFFAOYSA-N
XLogP2.12
TPSA69.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-yl)-1-pyridin-2-ylethane-1,2-diamine
CID 82132325
N-(1,3-benzodioxol-5-yl)-2-[[(1S)-1-(furan-2-yl)ethyl]amino]acetamide
CID 8918206
2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,2-diamine
CID 103387198
N-[1-(4-fluorophenyl)propyl]-1,3-benzodioxol-5-amine
CID 43196975
N'-(1,3-benzodioxol-5-yl)-N-[3-(furan-2-yl)-3-hydroxypropyl]oxamide
CID 90523924
N-[1-(3-bromophenyl)propyl]-1,3-benzodioxol-5-amine
CID 43766247
N-(1,3-benzodioxol-5-yl)-2-(furan-2-yl)acetamide
CID 110690742
4-N-(1,3-benzodioxol-5-yl)-6-N-(furan-2-ylmethyl)-2-methylpyrimidine-4,6-diamine
CID 112871457
methyl 3-(1,3-benzodioxol-5-ylamino)-2-methylbutanoate
CID 79391404
3-(1,3-benzodioxol-5-ylamino)butanethioamide
CID 82084106
N-(1,3-benzodioxol-5-yl)-2-[bis(furan-2-ylmethyl)amino]acetamide
CID 8840907
1-(1,3-benzodioxol-5-yl)-N-benzylethane-1,2-diamine
CID 65383583

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-1-(furan-2-yl)ethane-1,2-diamine?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-1-(furan-2-yl)ethane-1,2-diamine (CID 82130636) is N-(1,3-benzodioxol-5-yl)-1-(furan-2-yl)ethane-1,2-diamine.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-1-(furan-2-yl)ethane-1,2-diamine?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-1-(furan-2-yl)ethane-1,2-diamine is NCC(Nc1ccc2c(c1)OCO2)c1ccco1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-1-(furan-2-yl)ethane-1,2-diamine?
The InChIKey is HASDGNIFXPKKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c14-7-10(11-2-1-5-16-11)15-9-3-4-12-13(6-9)18-8-17-12/h1-6,10,15H,7-8,14H2.
What are the key properties of N-(1,3-benzodioxol-5-yl)-1-(furan-2-yl)ethane-1,2-diamine?
N-(1,3-benzodioxol-5-yl)-1-(furan-2-yl)ethane-1,2-diamine has a molecular weight of 246.27 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-1-(furan-2-yl)ethane-1,2-diamine is sourced from PubChem (CID 82130636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).