N-[[6-(2-methylidenebutoxy)-1,3-benzodioxol-5-yl]methyl]cyclopropanamine

C16H21NO3 — CID 66047329

IUPACN-[[6-(2-methylidenebutoxy)-1,3-benzodioxol-5-yl]methyl]cyclopropanamine
SMILESC=C(CC)COc1cc2c(cc1CNC1CC1)OCO2
InChIInChI=1S/C16H21NO3/c1-3-11(2)9-18-14-7-16-15(19-10-20-16)6-12(14)8-17-13-4-5-13/h6-7,13,17H,2-5,8-10H2,1H3
InChIKeyXZZJUCVRJXVSSY-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.01
Rot. Bonds7

About N-[[6-(2-methylidenebutoxy)-1,3-benzodioxol-5-yl]methyl]cyclopropanamine

N-[[6-(2-methylidenebutoxy)-1,3-benzodioxol-5-yl]methyl]cyclopropanamine (PubChem CID 66047329) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is N-[[6-(2-methylidenebutoxy)-1,3-benzodioxol-5-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[6-(2-methylidenebutoxy)-1,3-benzodioxol-5-yl]methyl]cyclopropanamine
PubChem CID66047329
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC NameN-[[6-(2-methylidenebutoxy)-1,3-benzodioxol-5-yl]methyl]cyclopropanamine
SMILESC=C(CC)COc1cc2c(cc1CNC1CC1)OCO2
InChIInChI=1S/C16H21NO3/c1-3-11(2)9-18-14-7-16-15(19-10-20-16)6-12(14)8-17-13-4-5-13/h6-7,13,17H,2-5,8-10H2,1H3
InChIKeyXZZJUCVRJXVSSY-UHFFFAOYSA-N
XLogP3.01
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[6-(2-methylidenebutoxy)-1,3-benzodioxol-5-yl]methanol
CID 66045725
3-[[6-[(cyclopropylamino)methyl]-1,3-benzodioxol-5-yl]oxy]propane-1,2-diol
CID 82850374
4-[(6-methoxy-1,3-benzodioxol-5-yl)methylamino]cyclohexane-1-carboxylic acid
CID 120509635
N-[(6-pent-3-ynoxy-1,3-benzodioxol-5-yl)methyl]cyclopropanamine
CID 104804790
N-[[3-chloro-2-(2-methylidenebutoxy)phenyl]methyl]cyclopropanamine
CID 112609951
6-[[(4-methylcycloheptyl)amino]methyl]-1,3-benzodioxol-5-ol
CID 102795052
1-[6-(cyclopropylmethoxy)-1,3-benzodioxol-5-yl]-N-methylmethanamine
CID 55011820
3-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxymethyl]pentan-3-ol
CID 114491872
N-[[6-[(E)-3-chloro-2-methylprop-2-enoxy]-1,3-benzodioxol-5-yl]methyl]propan-2-amine
CID 106436887
4-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]cyclohexan-1-ol
CID 110878800
6-[[(1-methylpiperidin-4-yl)amino]methyl]-1,3-benzodioxol-5-ol
CID 55012876
N-[[6-(2-methylsulfanylethoxy)-1,3-benzodioxol-5-yl]methyl]ethanamine
CID 113473346

Frequently Asked Questions

What is the IUPAC name of N-[[6-(2-methylidenebutoxy)-1,3-benzodioxol-5-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[6-(2-methylidenebutoxy)-1,3-benzodioxol-5-yl]methyl]cyclopropanamine (CID 66047329) is N-[[6-(2-methylidenebutoxy)-1,3-benzodioxol-5-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[6-(2-methylidenebutoxy)-1,3-benzodioxol-5-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[6-(2-methylidenebutoxy)-1,3-benzodioxol-5-yl]methyl]cyclopropanamine is C=C(CC)COc1cc2c(cc1CNC1CC1)OCO2.
What is the InChIKey of N-[[6-(2-methylidenebutoxy)-1,3-benzodioxol-5-yl]methyl]cyclopropanamine?
The InChIKey is XZZJUCVRJXVSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-3-11(2)9-18-14-7-16-15(19-10-20-16)6-12(14)8-17-13-4-5-13/h6-7,13,17H,2-5,8-10H2,1H3.
What are the key properties of N-[[6-(2-methylidenebutoxy)-1,3-benzodioxol-5-yl]methyl]cyclopropanamine?
N-[[6-(2-methylidenebutoxy)-1,3-benzodioxol-5-yl]methyl]cyclopropanamine has a molecular weight of 275.35 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(2-methylidenebutoxy)-1,3-benzodioxol-5-yl]methyl]cyclopropanamine is sourced from PubChem (CID 66047329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).