N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-cyclopropylpropan-1-amine

C15H21NO2 — CID 113348615

IUPACN-[1-(1,3-benzodioxol-5-yl)ethyl]-3-cyclopropylpropan-1-amine
SMILESCC(NCCCC1CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H21NO2/c1-11(16-8-2-3-12-4-5-12)13-6-7-14-15(9-13)18-10-17-14/h6-7,9,11-12,16H,2-5,8,10H2,1H3
InChIKeyCNMCEYPVGSWQNL-UHFFFAOYSA-N
MW247.34 g/mol
LogP3.26
Rot. Bonds6

About N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-cyclopropylpropan-1-amine

N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-cyclopropylpropan-1-amine (PubChem CID 113348615) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-cyclopropylpropan-1-amine.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-3-cyclopropylpropan-1-amine
PubChem CID113348615
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-3-cyclopropylpropan-1-amine
SMILESCC(NCCCC1CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H21NO2/c1-11(16-8-2-3-12-4-5-12)13-6-7-14-15(9-13)18-10-17-14/h6-7,9,11-12,16H,2-5,8,10H2,1H3
InChIKeyCNMCEYPVGSWQNL-UHFFFAOYSA-N
XLogP3.26
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-[2-(oxolan-3-yl)ethyl]ethanamine
CID 103878969
1-(1,3-benzodioxol-5-yl)-N-(cyclobutylmethyl)ethanamine
CID 43298420
2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]ethanol
CID 29083160
N-(2-cyclopentylethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
CID 60920129
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3,3,3-trifluoropropan-1-amine
CID 63226050
N-[1-(1,3-benzodioxol-5-yl)ethyl]-N'-cyclopentyl-N'-methylethane-1,2-diamine
CID 63314707
3-[[1-(1,3-benzodioxol-5-yl)ethylamino]methyl]cyclopentan-1-ol
CID 103271544
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-cyclopropylpropan-2-amine
CID 63990132
3-[[1-(1,3-benzodioxol-5-yl)ethylamino]methyl]cyclobutan-1-ol
CID 66006062
N-[1-(1,3-benzodioxol-5-yl)ethyl]cyclopentanamine
CID 43190395
1-[1-(1,3-benzodioxol-5-yl)ethylamino]propan-2-ol
CID 43499381
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N',N'-dimethylpropane-1,3-diamine
CID 43195767

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-cyclopropylpropan-1-amine?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-cyclopropylpropan-1-amine (CID 113348615) is N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-cyclopropylpropan-1-amine.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-cyclopropylpropan-1-amine?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-cyclopropylpropan-1-amine is CC(NCCCC1CC1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-cyclopropylpropan-1-amine?
The InChIKey is CNMCEYPVGSWQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-11(16-8-2-3-12-4-5-12)13-6-7-14-15(9-13)18-10-17-14/h6-7,9,11-12,16H,2-5,8,10H2,1H3.
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-cyclopropylpropan-1-amine?
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-cyclopropylpropan-1-amine has a molecular weight of 247.34 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-cyclopropylpropan-1-amine is sourced from PubChem (CID 113348615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).