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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Related Compounds

N-butyl-N-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-amine
CID 90144768
2-N-(1,3-benzodioxol-5-yl)-2-N,3-dimethylbutane-1,2-diamine
CID 115138004
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N',2-dimethylbutane-1,4-diamine
CID 115203053
N-(2-aminoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)methanesulfonamide
CID 28769971
N'-(1,3-benzodioxol-5-yl)-N'-(furan-2-ylmethyl)ethane-1,2-diamine
CID 39360616
2-[1,3-benzodioxol-5-yl(methyl)amino]ethanol
CID 82112129
3-(1,3-benzodioxol-5-yl)-N,N-di(propan-2-yl)propan-1-amine
CID 20687152
3-amino-N-(1,3-benzodioxol-5-yl)-N-ethylpropanamide
CID 28795490
N-(3-bromopropyl)-N-methyl-1,3-benzodioxol-5-amine
CID 68690964
1-(1,3-benzodioxol-5-yl)-3-methylbutan-1-amine
CID 82048703
(2R)-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-amine
CID 42325917
4-[1,3-benzodioxol-5-yl(methyl)amino]-3-methyl-4-oxobutanoic acid
CID 115164520

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).