4-(1,3-benzodioxol-5-ylmethoxy)-N-methylpentan-1-amine

C14H21NO3 — CID 62445731

IUPAC4-(1,3-benzodioxol-5-ylmethoxy)-N-methylpentan-1-amine
SMILESCNCCCC(C)OCc1ccc2c(c1)OCO2
InChIInChI=1S/C14H21NO3/c1-11(4-3-7-15-2)16-9-12-5-6-13-14(8-12)18-10-17-13/h5-6,8,11,15H,3-4,7,9-10H2,1-2H3
InChIKeyKJSXPBWHCXATDR-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.32
Rot. Bonds7

About 4-(1,3-benzodioxol-5-ylmethoxy)-N-methylpentan-1-amine

4-(1,3-benzodioxol-5-ylmethoxy)-N-methylpentan-1-amine (PubChem CID 62445731) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethoxy)-N-methylpentan-1-amine.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethoxy)-N-methylpentan-1-amine
PubChem CID62445731
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name4-(1,3-benzodioxol-5-ylmethoxy)-N-methylpentan-1-amine
SMILESCNCCCC(C)OCc1ccc2c(c1)OCO2
InChIInChI=1S/C14H21NO3/c1-11(4-3-7-15-2)16-9-12-5-6-13-14(8-12)18-10-17-13/h5-6,8,11,15H,3-4,7,9-10H2,1-2H3
InChIKeyKJSXPBWHCXATDR-UHFFFAOYSA-N
XLogP2.32
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-benzodioxol-5-ylmethoxy)-N-propylpentan-1-amine
CID 62445732
4-(1,3-benzodioxol-5-ylmethoxy)pentan-1-amine
CID 62445906
N-[2-(1,3-benzodioxol-5-ylmethoxy)propyl]-2-methylpropan-1-amine
CID 62445715
2-(1,3-benzodioxol-5-ylmethoxy)-N-methylbutan-1-amine
CID 55077500
5-(difluoromethoxymethyl)-1,3-benzodioxole
CID 162716617
4-(1,3-benzodioxol-5-yloxy)-N-propan-2-ylpentan-1-amine
CID 62451797
2-(1,3-benzodioxol-5-ylmethoxy)-N-propan-2-ylpentan-1-amine
CID 83044626
N'-(1,3-benzodioxol-5-ylmethyl)-N,N'-dimethylbutane-1,4-diamine
CID 115202020
1-[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]-N-methylethanamine
CID 43285127
5-(6-propan-2-yloxyhexoxymethyl)-1,3-benzodioxole
CID 163959918
3-(1,3-benzodioxol-5-ylmethoxy)-N-ethylpropan-1-amine
CID 62445902
N-[2-(1,3-benzodioxol-5-ylmethoxy)butyl]cyclopropanamine
CID 55077501

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethoxy)-N-methylpentan-1-amine?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethoxy)-N-methylpentan-1-amine (CID 62445731) is 4-(1,3-benzodioxol-5-ylmethoxy)-N-methylpentan-1-amine.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethoxy)-N-methylpentan-1-amine?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethoxy)-N-methylpentan-1-amine is CNCCCC(C)OCc1ccc2c(c1)OCO2.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethoxy)-N-methylpentan-1-amine?
The InChIKey is KJSXPBWHCXATDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-11(4-3-7-15-2)16-9-12-5-6-13-14(8-12)18-10-17-13/h5-6,8,11,15H,3-4,7,9-10H2,1-2H3.
What are the key properties of 4-(1,3-benzodioxol-5-ylmethoxy)-N-methylpentan-1-amine?
4-(1,3-benzodioxol-5-ylmethoxy)-N-methylpentan-1-amine has a molecular weight of 251.33 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethoxy)-N-methylpentan-1-amine is sourced from PubChem (CID 62445731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).