N'-(1,3-benzodioxol-5-yl)-N'-propan-2-ylethane-1,2-diamine

C12H18N2O2 — CID 83822866

IUPACN'-(1,3-benzodioxol-5-yl)-N'-propan-2-ylethane-1,2-diamine
SMILESCC(C)N(CCN)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H18N2O2/c1-9(2)14(6-5-13)10-3-4-11-12(7-10)16-8-15-11/h3-4,7,9H,5-6,8,13H2,1-2H3
InChIKeyOPDWTXLYGCADAK-UHFFFAOYSA-N
MW222.29 g/mol
LogP1.59
Rot. Bonds4

About N'-(1,3-benzodioxol-5-yl)-N'-propan-2-ylethane-1,2-diamine

N'-(1,3-benzodioxol-5-yl)-N'-propan-2-ylethane-1,2-diamine (PubChem CID 83822866) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is N'-(1,3-benzodioxol-5-yl)-N'-propan-2-ylethane-1,2-diamine.

Molecular Properties

Compound NameN'-(1,3-benzodioxol-5-yl)-N'-propan-2-ylethane-1,2-diamine
PubChem CID83822866
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC NameN'-(1,3-benzodioxol-5-yl)-N'-propan-2-ylethane-1,2-diamine
SMILESCC(C)N(CCN)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H18N2O2/c1-9(2)14(6-5-13)10-3-4-11-12(7-10)16-8-15-11/h3-4,7,9H,5-6,8,13H2,1-2H3
InChIKeyOPDWTXLYGCADAK-UHFFFAOYSA-N
XLogP1.59
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(1,3-benzodioxol-5-yl)-N'-propan-2-ylethane-1,2-diamine?
The IUPAC name of N'-(1,3-benzodioxol-5-yl)-N'-propan-2-ylethane-1,2-diamine (CID 83822866) is N'-(1,3-benzodioxol-5-yl)-N'-propan-2-ylethane-1,2-diamine.
What is the SMILES notation for N'-(1,3-benzodioxol-5-yl)-N'-propan-2-ylethane-1,2-diamine?
The canonical SMILES for N'-(1,3-benzodioxol-5-yl)-N'-propan-2-ylethane-1,2-diamine is CC(C)N(CCN)c1ccc2c(c1)OCO2.
What is the InChIKey of N'-(1,3-benzodioxol-5-yl)-N'-propan-2-ylethane-1,2-diamine?
The InChIKey is OPDWTXLYGCADAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-9(2)14(6-5-13)10-3-4-11-12(7-10)16-8-15-11/h3-4,7,9H,5-6,8,13H2,1-2H3.
What are the key properties of N'-(1,3-benzodioxol-5-yl)-N'-propan-2-ylethane-1,2-diamine?
N'-(1,3-benzodioxol-5-yl)-N'-propan-2-ylethane-1,2-diamine has a molecular weight of 222.29 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,3-benzodioxol-5-yl)-N'-propan-2-ylethane-1,2-diamine is sourced from PubChem (CID 83822866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).