N-methyl-1-[6-(2-propan-2-yloxyethoxy)-1,3-benzodioxol-5-yl]methanamine

C14H21NO4 — CID 55012013

IUPACN-methyl-1-[6-(2-propan-2-yloxyethoxy)-1,3-benzodioxol-5-yl]methanamine
SMILESCNCc1cc2c(cc1OCCOC(C)C)OCO2
InChIInChI=1S/C14H21NO4/c1-10(2)16-4-5-17-12-7-14-13(18-9-19-14)6-11(12)8-15-3/h6-7,10,15H,4-5,8-9H2,1-3H3
InChIKeyWFAJUHUTZRBBEE-UHFFFAOYSA-N
MW267.32 g/mol
LogP1.94
Rot. Bonds7

About N-methyl-1-[6-(2-propan-2-yloxyethoxy)-1,3-benzodioxol-5-yl]methanamine

N-methyl-1-[6-(2-propan-2-yloxyethoxy)-1,3-benzodioxol-5-yl]methanamine (PubChem CID 55012013) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is N-methyl-1-[6-(2-propan-2-yloxyethoxy)-1,3-benzodioxol-5-yl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[6-(2-propan-2-yloxyethoxy)-1,3-benzodioxol-5-yl]methanamine
PubChem CID55012013
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC NameN-methyl-1-[6-(2-propan-2-yloxyethoxy)-1,3-benzodioxol-5-yl]methanamine
SMILESCNCc1cc2c(cc1OCCOC(C)C)OCO2
InChIInChI=1S/C14H21NO4/c1-10(2)16-4-5-17-12-7-14-13(18-9-19-14)6-11(12)8-15-3/h6-7,10,15H,4-5,8-9H2,1-3H3
InChIKeyWFAJUHUTZRBBEE-UHFFFAOYSA-N
XLogP1.94
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxy]butanenitrile
CID 55011767
1-[6-(3-methoxypropoxy)-1,3-benzodioxol-5-yl]-N-methylmethanamine
CID 55011917
1-methoxy-3-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxy]propan-2-ol
CID 63931069
1-[6-(cyclopropylmethoxy)-1,3-benzodioxol-5-yl]-N-methylmethanamine
CID 55011820
3-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxy]propane-1,2-diol
CID 82849900
1-[6-[(E)-3-chloroprop-2-enoxy]-1,3-benzodioxol-5-yl]-N-methylmethanamine
CID 55012391
3-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxymethyl]pentan-3-ol
CID 114491872
1-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxymethyl]cyclohexan-1-ol
CID 65208705
N-[[6-[2-(dimethylamino)ethoxy]-1,3-benzodioxol-5-yl]methyl]-2-methylpropan-1-amine
CID 63061031
N-methyl-1-[6-(1,3-thiazol-4-ylmethoxy)-1,3-benzodioxol-5-yl]methanamine
CID 55011915
ethyl 2-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxy]butanoate
CID 64668917
2-methoxy-N-[(6-propan-2-yloxy-1,3-benzodioxol-5-yl)methyl]ethanamine
CID 63060851

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[6-(2-propan-2-yloxyethoxy)-1,3-benzodioxol-5-yl]methanamine?
The IUPAC name of N-methyl-1-[6-(2-propan-2-yloxyethoxy)-1,3-benzodioxol-5-yl]methanamine (CID 55012013) is N-methyl-1-[6-(2-propan-2-yloxyethoxy)-1,3-benzodioxol-5-yl]methanamine.
What is the SMILES notation for N-methyl-1-[6-(2-propan-2-yloxyethoxy)-1,3-benzodioxol-5-yl]methanamine?
The canonical SMILES for N-methyl-1-[6-(2-propan-2-yloxyethoxy)-1,3-benzodioxol-5-yl]methanamine is CNCc1cc2c(cc1OCCOC(C)C)OCO2.
What is the InChIKey of N-methyl-1-[6-(2-propan-2-yloxyethoxy)-1,3-benzodioxol-5-yl]methanamine?
The InChIKey is WFAJUHUTZRBBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-10(2)16-4-5-17-12-7-14-13(18-9-19-14)6-11(12)8-15-3/h6-7,10,15H,4-5,8-9H2,1-3H3.
What are the key properties of N-methyl-1-[6-(2-propan-2-yloxyethoxy)-1,3-benzodioxol-5-yl]methanamine?
N-methyl-1-[6-(2-propan-2-yloxyethoxy)-1,3-benzodioxol-5-yl]methanamine has a molecular weight of 267.32 g/mol, XLogP of 1.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[6-(2-propan-2-yloxyethoxy)-1,3-benzodioxol-5-yl]methanamine is sourced from PubChem (CID 55012013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).