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

C16H25NO3 — CID 62445732

IUPAC4-(1,3-benzodioxol-5-ylmethoxy)-N-propylpentan-1-amine
SMILESCCCNCCCC(C)OCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H25NO3/c1-3-8-17-9-4-5-13(2)18-11-14-6-7-15-16(10-14)20-12-19-15/h6-7,10,13,17H,3-5,8-9,11-12H2,1-2H3
InChIKeyZBUNFGAMDFIOMU-UHFFFAOYSA-N
MW279.38 g/mol
LogP3.10
Rot. Bonds9

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

4-(1,3-benzodioxol-5-ylmethoxy)-N-propylpentan-1-amine (PubChem CID 62445732) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethoxy)-N-propylpentan-1-amine.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethoxy)-N-propylpentan-1-amine
PubChem CID62445732
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name4-(1,3-benzodioxol-5-ylmethoxy)-N-propylpentan-1-amine
SMILESCCCNCCCC(C)OCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H25NO3/c1-3-8-17-9-4-5-13(2)18-11-14-6-7-15-16(10-14)20-12-19-15/h6-7,10,13,17H,3-5,8-9,11-12H2,1-2H3
InChIKeyZBUNFGAMDFIOMU-UHFFFAOYSA-N
XLogP3.10
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.10
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-methylpentan-1-amine
CID 62445731
4-(1,3-benzodioxol-5-ylmethoxy)pentan-1-amine
CID 62445906
5-(1,3-benzodioxol-5-ylmethoxy)-N-propylpentan-1-amine
CID 62445733
N-[2-(1,3-benzodioxol-5-ylmethoxy)propyl]-2-methylpropan-1-amine
CID 62445715
3-(1,3-benzodioxol-5-ylmethoxy)-N-ethylpropan-1-amine
CID 62445902
2-(1,3-benzodioxol-5-ylmethoxy)-N-propan-2-ylpentan-1-amine
CID 83044626
2-(1,3-benzodioxol-5-ylmethoxy)-N-methylbutan-1-amine
CID 55077500
N-(1,3-benzodioxol-5-ylmethyl)butan-1-amine
CID 4721993
5-(difluoromethoxymethyl)-1,3-benzodioxole
CID 162716617
2-(1,3-benzodioxol-5-ylmethoxy)pentanoic acid
CID 83038249
5-(propoxymethyl)-1,3-benzodioxole
CID 10262036
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-propylpentan-1-amine?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethoxy)-N-propylpentan-1-amine (CID 62445732) is 4-(1,3-benzodioxol-5-ylmethoxy)-N-propylpentan-1-amine.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethoxy)-N-propylpentan-1-amine?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethoxy)-N-propylpentan-1-amine is CCCNCCCC(C)OCc1ccc2c(c1)OCO2.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethoxy)-N-propylpentan-1-amine?
The InChIKey is ZBUNFGAMDFIOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-3-8-17-9-4-5-13(2)18-11-14-6-7-15-16(10-14)20-12-19-15/h6-7,10,13,17H,3-5,8-9,11-12H2,1-2H3.
What are the key properties of 4-(1,3-benzodioxol-5-ylmethoxy)-N-propylpentan-1-amine?
4-(1,3-benzodioxol-5-ylmethoxy)-N-propylpentan-1-amine has a molecular weight of 279.38 g/mol, XLogP of 3.10, 9 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-propylpentan-1-amine is sourced from PubChem (CID 62445732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).