2-(1,3-benzodioxol-5-ylmethoxy)-N-methylbutan-1-amine

C13H19NO3 — CID 55077500

IUPAC2-(1,3-benzodioxol-5-ylmethoxy)-N-methylbutan-1-amine
SMILESCCC(CNC)OCc1ccc2c(c1)OCO2
InChIInChI=1S/C13H19NO3/c1-3-11(7-14-2)15-8-10-4-5-12-13(6-10)17-9-16-12/h4-6,11,14H,3,7-9H2,1-2H3
InChIKeyAWKDNVVJQXRFRM-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.93
Rot. Bonds6

About 2-(1,3-benzodioxol-5-ylmethoxy)-N-methylbutan-1-amine

2-(1,3-benzodioxol-5-ylmethoxy)-N-methylbutan-1-amine (PubChem CID 55077500) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethoxy)-N-methylbutan-1-amine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethoxy)-N-methylbutan-1-amine
PubChem CID55077500
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name2-(1,3-benzodioxol-5-ylmethoxy)-N-methylbutan-1-amine
SMILESCCC(CNC)OCc1ccc2c(c1)OCO2
InChIInChI=1S/C13H19NO3/c1-3-11(7-14-2)15-8-10-4-5-12-13(6-10)17-9-16-12/h4-6,11,14H,3,7-9H2,1-2H3
InChIKeyAWKDNVVJQXRFRM-UHFFFAOYSA-N
XLogP1.93
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(1,3-benzodioxol-5-ylmethoxy)butyl]cyclopropanamine
CID 55077501
2-(1,3-benzodioxol-5-ylmethoxy)-N-propan-2-ylpentan-1-amine
CID 83044626
4-(1,3-benzodioxol-5-ylmethoxy)-N-methylpentan-1-amine
CID 62445731
N-[2-(1,3-benzodioxol-5-ylmethoxy)propyl]-2-methylpropan-1-amine
CID 62445715
5-(difluoromethoxymethyl)-1,3-benzodioxole
CID 162716617
2-(1,3-benzodioxol-5-ylmethoxy)-3-methoxy-N-propan-2-ylpropan-1-amine
CID 103227814
2-[2-(1,3-benzodioxol-5-yl)ethoxy]butan-1-ol
CID 14796695
N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(methylamino)propanamide
CID 79202322
5-ethyl-1,3-benzodioxole;N-methylethanamine
CID 158103316
2-(1,3-benzodioxol-5-ylmethoxy)pentanoic acid
CID 83038249
4-(1,3-benzodioxol-5-ylmethoxy)-N-propylpentan-1-amine
CID 62445732
4-(1,3-benzodioxol-5-ylmethoxy)pentan-1-amine
CID 62445906

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethoxy)-N-methylbutan-1-amine?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethoxy)-N-methylbutan-1-amine (CID 55077500) is 2-(1,3-benzodioxol-5-ylmethoxy)-N-methylbutan-1-amine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethoxy)-N-methylbutan-1-amine?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethoxy)-N-methylbutan-1-amine is CCC(CNC)OCc1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethoxy)-N-methylbutan-1-amine?
The InChIKey is AWKDNVVJQXRFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-3-11(7-14-2)15-8-10-4-5-12-13(6-10)17-9-16-12/h4-6,11,14H,3,7-9H2,1-2H3.
What are the key properties of 2-(1,3-benzodioxol-5-ylmethoxy)-N-methylbutan-1-amine?
2-(1,3-benzodioxol-5-ylmethoxy)-N-methylbutan-1-amine has a molecular weight of 237.30 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethoxy)-N-methylbutan-1-amine is sourced from PubChem (CID 55077500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).