N-[2-(1,3-benzodioxol-5-yloxy)ethyl]propan-2-amine

C12H17NO3 — CID 14809521

IUPACN-[2-(1,3-benzodioxol-5-yloxy)ethyl]propan-2-amine
SMILESCC(C)NCCOc1ccc2c(c1)OCO2
InChIInChI=1S/C12H17NO3/c1-9(2)13-5-6-14-10-3-4-11-12(7-10)16-8-15-11/h3-4,7,9,13H,5-6,8H2,1-2H3
InChIKeyOJQGLOCTHYOWMJ-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.79
Rot. Bonds5

About N-[2-(1,3-benzodioxol-5-yloxy)ethyl]propan-2-amine

N-[2-(1,3-benzodioxol-5-yloxy)ethyl]propan-2-amine (PubChem CID 14809521) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yloxy)ethyl]propan-2-amine.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yloxy)ethyl]propan-2-amine
PubChem CID14809521
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC NameN-[2-(1,3-benzodioxol-5-yloxy)ethyl]propan-2-amine
SMILESCC(C)NCCOc1ccc2c(c1)OCO2
InChIInChI=1S/C12H17NO3/c1-9(2)13-5-6-14-10-3-4-11-12(7-10)16-8-15-11/h3-4,7,9,13H,5-6,8H2,1-2H3
InChIKeyOJQGLOCTHYOWMJ-UHFFFAOYSA-N
XLogP1.79
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(1,3-benzodioxol-5-yloxy)-N-propan-2-ylpentan-1-amine
CID 62452164
4-(1,3-benzodioxol-5-yloxy)-N-propan-2-ylpentan-1-amine
CID 62451797
4-[2-(1,3-benzodioxol-5-yl)-1-[4-[2-(propan-2-ylamino)ethoxy]phenyl]but-1-enyl]phenol
CID 67847028
N-[[2-(1,3-benzodioxol-5-yloxymethyl)furan-3-yl]methyl]propan-2-amine
CID 62452160
5-(2-methylpropoxy)-1,3-benzodioxole
CID 59144833
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(4-bromopyrazol-1-yl)propan-2-amine
CID 154807480
N-[[4-(1,3-benzodioxol-5-yloxy)-2-pyridinyl]methyl]propan-2-amine
CID 62296181
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[2-(dimethylamino)propyl]urea
CID 154773996
1-(1,3-benzodioxol-5-yloxy)propan-2-amine
CID 21474843
4-(1,3-benzodioxol-5-yl)-N-propan-2-ylbutan-1-amine
CID 98014825
4-(1,3-benzodioxol-5-yloxy)-2-(propan-2-ylamino)butanamide
CID 63039494
ethyl N-[2-(1,3-benzodioxol-5-yloxy)ethyl]carbamate
CID 113101754

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yloxy)ethyl]propan-2-amine?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yloxy)ethyl]propan-2-amine (CID 14809521) is N-[2-(1,3-benzodioxol-5-yloxy)ethyl]propan-2-amine.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yloxy)ethyl]propan-2-amine?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yloxy)ethyl]propan-2-amine is CC(C)NCCOc1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yloxy)ethyl]propan-2-amine?
The InChIKey is OJQGLOCTHYOWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-9(2)13-5-6-14-10-3-4-11-12(7-10)16-8-15-11/h3-4,7,9,13H,5-6,8H2,1-2H3.
What are the key properties of N-[2-(1,3-benzodioxol-5-yloxy)ethyl]propan-2-amine?
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]propan-2-amine has a molecular weight of 223.27 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yloxy)ethyl]propan-2-amine is sourced from PubChem (CID 14809521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).