1-[6-[(E)-3-chloroprop-2-enoxy]-1,3-benzodioxol-5-yl]-N-methylmethanamine

C12H14ClNO3 — CID 55012391

IUPAC1-[6-[(E)-3-chloroprop-2-enoxy]-1,3-benzodioxol-5-yl]-N-methylmethanamine
SMILESCNCc1cc2c(cc1OC/C=C/Cl)OCO2
InChIInChI=1S/C12H14ClNO3/c1-14-7-9-5-11-12(17-8-16-11)6-10(9)15-4-2-3-13/h2-3,5-6,14H,4,7-8H2,1H3/b3-2+
InChIKeyPNHUIRKOZJKNJC-NSCUHMNNSA-N
MW255.70 g/mol
LogP2.27
Rot. Bonds5

About 1-[6-[(E)-3-chloroprop-2-enoxy]-1,3-benzodioxol-5-yl]-N-methylmethanamine

1-[6-[(E)-3-chloroprop-2-enoxy]-1,3-benzodioxol-5-yl]-N-methylmethanamine (PubChem CID 55012391) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is 1-[6-[(E)-3-chloroprop-2-enoxy]-1,3-benzodioxol-5-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[6-[(E)-3-chloroprop-2-enoxy]-1,3-benzodioxol-5-yl]-N-methylmethanamine
PubChem CID55012391
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Name1-[6-[(E)-3-chloroprop-2-enoxy]-1,3-benzodioxol-5-yl]-N-methylmethanamine
SMILESCNCc1cc2c(cc1OC/C=C/Cl)OCO2
InChIInChI=1S/C12H14ClNO3/c1-14-7-9-5-11-12(17-8-16-11)6-10(9)15-4-2-3-13/h2-3,5-6,14H,4,7-8H2,1H3/b3-2+
InChIKeyPNHUIRKOZJKNJC-NSCUHMNNSA-N
XLogP2.27
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[6-(3-chloroprop-2-enoxy)-1,3-benzodioxol-5-yl]methanamine
CID 76912838
1-[6-(cyclopropylmethoxy)-1,3-benzodioxol-5-yl]-N-methylmethanamine
CID 55011820
1-[6-(3-methoxypropoxy)-1,3-benzodioxol-5-yl]-N-methylmethanamine
CID 55011917
4-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxy]butanenitrile
CID 55011767
N-methyl-1-[6-(2-propan-2-yloxyethoxy)-1,3-benzodioxol-5-yl]methanamine
CID 55012013
3-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxymethyl]pentan-3-ol
CID 114491872
3-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxy]propane-1,2-diol
CID 82849900
1-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxymethyl]cyclohexan-1-ol
CID 65208705
1-methoxy-3-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxy]propan-2-ol
CID 63931069
N-methyl-1-[6-(1,3-thiazol-4-ylmethoxy)-1,3-benzodioxol-5-yl]methanamine
CID 55011915
N-[[6-[(E)-3-chloro-2-methylprop-2-enoxy]-1,3-benzodioxol-5-yl]methyl]propan-2-amine
CID 106436887
N-[[2-(3-chloroprop-2-enoxy)-4-methoxyphenyl]methyl]ethanamine
CID 61269264

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(E)-3-chloroprop-2-enoxy]-1,3-benzodioxol-5-yl]-N-methylmethanamine?
The IUPAC name of 1-[6-[(E)-3-chloroprop-2-enoxy]-1,3-benzodioxol-5-yl]-N-methylmethanamine (CID 55012391) is 1-[6-[(E)-3-chloroprop-2-enoxy]-1,3-benzodioxol-5-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[6-[(E)-3-chloroprop-2-enoxy]-1,3-benzodioxol-5-yl]-N-methylmethanamine?
The canonical SMILES for 1-[6-[(E)-3-chloroprop-2-enoxy]-1,3-benzodioxol-5-yl]-N-methylmethanamine is CNCc1cc2c(cc1OC/C=C/Cl)OCO2.
What is the InChIKey of 1-[6-[(E)-3-chloroprop-2-enoxy]-1,3-benzodioxol-5-yl]-N-methylmethanamine?
The InChIKey is PNHUIRKOZJKNJC-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H14ClNO3/c1-14-7-9-5-11-12(17-8-16-11)6-10(9)15-4-2-3-13/h2-3,5-6,14H,4,7-8H2,1H3/b3-2+.
What are the key properties of 1-[6-[(E)-3-chloroprop-2-enoxy]-1,3-benzodioxol-5-yl]-N-methylmethanamine?
1-[6-[(E)-3-chloroprop-2-enoxy]-1,3-benzodioxol-5-yl]-N-methylmethanamine has a molecular weight of 255.70 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(E)-3-chloroprop-2-enoxy]-1,3-benzodioxol-5-yl]-N-methylmethanamine is sourced from PubChem (CID 55012391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).