N-[[6-[(E)-3-chloro-2-methylprop-2-enoxy]-1,3-benzodioxol-5-yl]methyl]propan-2-amine

C15H20ClNO3 — CID 106436887

IUPACN-[[6-[(E)-3-chloro-2-methylprop-2-enoxy]-1,3-benzodioxol-5-yl]methyl]propan-2-amine
SMILESC/C(=C\Cl)COc1cc2c(cc1CNC(C)C)OCO2
InChIInChI=1S/C15H20ClNO3/c1-10(2)17-7-12-4-14-15(20-9-19-14)5-13(12)18-8-11(3)6-16/h4-6,10,17H,7-9H2,1-3H3/b11-6+
InChIKeyXCAWRATUHUQEAD-IZZDOVSWSA-N
MW297.78 g/mol
LogP3.43
Rot. Bonds6

About N-[[6-[(E)-3-chloro-2-methylprop-2-enoxy]-1,3-benzodioxol-5-yl]methyl]propan-2-amine

N-[[6-[(E)-3-chloro-2-methylprop-2-enoxy]-1,3-benzodioxol-5-yl]methyl]propan-2-amine (PubChem CID 106436887) has the molecular formula C15H20ClNO3 and a molecular weight of 297.78 g/mol. Its IUPAC name is N-[[6-[(E)-3-chloro-2-methylprop-2-enoxy]-1,3-benzodioxol-5-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[6-[(E)-3-chloro-2-methylprop-2-enoxy]-1,3-benzodioxol-5-yl]methyl]propan-2-amine
PubChem CID106436887
Molecular FormulaC15H20ClNO3
Molecular Weight297.78 g/mol
Exact Mass297.11
IUPAC NameN-[[6-[(E)-3-chloro-2-methylprop-2-enoxy]-1,3-benzodioxol-5-yl]methyl]propan-2-amine
SMILESC/C(=C\Cl)COc1cc2c(cc1CNC(C)C)OCO2
InChIInChI=1S/C15H20ClNO3/c1-10(2)17-7-12-4-14-15(20-9-19-14)5-13(12)18-8-11(3)6-16/h4-6,10,17H,7-9H2,1-3H3/b11-6+
InChIKeyXCAWRATUHUQEAD-IZZDOVSWSA-N
XLogP3.43
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.78
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[6-[(E)-3-chloro-2-methylprop-2-enoxy]-1,3-benzodioxol-5-yl]methyl]propan-2-amine with MolForge

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Related Compounds

N-[[5-bromo-2-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]methyl]propan-2-amine
CID 106436775
N-[(6-but-2-ynoxy-1,3-benzodioxol-5-yl)methyl]propan-2-amine
CID 62311524
N-[[2-[(E)-3-chloro-2-methylprop-2-enoxy]-5-methoxyphenyl]methyl]-2-methylpropan-1-amine
CID 106436916
N-[[6-(oxolan-3-yloxy)-1,3-benzodioxol-5-yl]methyl]propan-2-amine
CID 63557537
N-methyl-1-[6-(2-propan-2-yloxyethoxy)-1,3-benzodioxol-5-yl]methanamine
CID 55012013
1-[6-[(E)-3-chloroprop-2-enoxy]-1,3-benzodioxol-5-yl]-N-methylmethanamine
CID 55012391
N-[[5-chloro-2-(2,3-dichloroprop-2-enoxy)phenyl]methyl]propan-2-amine
CID 79167603
N-[[6-(2-methylidenebutoxy)-1,3-benzodioxol-5-yl]methyl]cyclopropanamine
CID 66047329
N-[[2-(1,3-benzodioxol-5-yloxy)phenyl]methyl]propan-2-amine
CID 43282411
3-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxymethyl]pentan-3-ol
CID 114491872
N-[[4-methoxy-2-(2-methylprop-2-enoxy)phenyl]methyl]propan-2-amine
CID 61268180
3-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxy]propane-1,2-diol
CID 82849900

Frequently Asked Questions

What is the IUPAC name of N-[[6-[(E)-3-chloro-2-methylprop-2-enoxy]-1,3-benzodioxol-5-yl]methyl]propan-2-amine?
The IUPAC name of N-[[6-[(E)-3-chloro-2-methylprop-2-enoxy]-1,3-benzodioxol-5-yl]methyl]propan-2-amine (CID 106436887) is N-[[6-[(E)-3-chloro-2-methylprop-2-enoxy]-1,3-benzodioxol-5-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[6-[(E)-3-chloro-2-methylprop-2-enoxy]-1,3-benzodioxol-5-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[6-[(E)-3-chloro-2-methylprop-2-enoxy]-1,3-benzodioxol-5-yl]methyl]propan-2-amine is C/C(=C\Cl)COc1cc2c(cc1CNC(C)C)OCO2.
What is the InChIKey of N-[[6-[(E)-3-chloro-2-methylprop-2-enoxy]-1,3-benzodioxol-5-yl]methyl]propan-2-amine?
The InChIKey is XCAWRATUHUQEAD-IZZDOVSWSA-N. The full InChI is InChI=1S/C15H20ClNO3/c1-10(2)17-7-12-4-14-15(20-9-19-14)5-13(12)18-8-11(3)6-16/h4-6,10,17H,7-9H2,1-3H3/b11-6+.
What are the key properties of N-[[6-[(E)-3-chloro-2-methylprop-2-enoxy]-1,3-benzodioxol-5-yl]methyl]propan-2-amine?
N-[[6-[(E)-3-chloro-2-methylprop-2-enoxy]-1,3-benzodioxol-5-yl]methyl]propan-2-amine has a molecular weight of 297.78 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-[(E)-3-chloro-2-methylprop-2-enoxy]-1,3-benzodioxol-5-yl]methyl]propan-2-amine is sourced from PubChem (CID 106436887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).