4-(1,3-benzodioxol-5-yloxy)-N-propan-2-ylpentan-1-amine

C15H23NO3 — CID 62451797

IUPAC4-(1,3-benzodioxol-5-yloxy)-N-propan-2-ylpentan-1-amine
SMILESCC(C)NCCCC(C)Oc1ccc2c(c1)OCO2
InChIInChI=1S/C15H23NO3/c1-11(2)16-8-4-5-12(3)19-13-6-7-14-15(9-13)18-10-17-14/h6-7,9,11-12,16H,4-5,8,10H2,1-3H3
InChIKeyXOTGNWAAVSKQLO-UHFFFAOYSA-N
MW265.35 g/mol
LogP2.96
Rot. Bonds7

About 4-(1,3-benzodioxol-5-yloxy)-N-propan-2-ylpentan-1-amine

4-(1,3-benzodioxol-5-yloxy)-N-propan-2-ylpentan-1-amine (PubChem CID 62451797) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yloxy)-N-propan-2-ylpentan-1-amine.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yloxy)-N-propan-2-ylpentan-1-amine
PubChem CID62451797
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name4-(1,3-benzodioxol-5-yloxy)-N-propan-2-ylpentan-1-amine
SMILESCC(C)NCCCC(C)Oc1ccc2c(c1)OCO2
InChIInChI=1S/C15H23NO3/c1-11(2)16-8-4-5-12(3)19-13-6-7-14-15(9-13)18-10-17-14/h6-7,9,11-12,16H,4-5,8,10H2,1-3H3
InChIKeyXOTGNWAAVSKQLO-UHFFFAOYSA-N
XLogP2.96
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 52.96
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

5-(1,3-benzodioxol-5-yloxy)-N-propan-2-ylpentan-1-amine
CID 62452164
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]propan-2-amine
CID 14809521
2-(1,3-benzodioxol-5-yloxy)propan-1-amine
CID 22688832
(3R)-3-(1,3-benzodioxol-5-yloxy)butanoic acid
CID 93105125
4-(1,3-benzodioxol-5-yl)-N-propan-2-ylbutan-1-amine
CID 98014825
4-(1,3-benzodioxol-5-ylmethoxy)-N-methylpentan-1-amine
CID 62445731
N-[[4-(1,3-benzodioxol-5-yloxy)-2-pyridinyl]methyl]propan-2-amine
CID 62296181
methyl 2-(1,3-benzodioxol-5-yloxy)propanoate
CID 4507465
1-(1,3-benzodioxol-5-yl)-3-(propan-2-ylamino)propan-1-one
CID 94262548
N-[[2-(1,3-benzodioxol-5-yloxymethyl)furan-3-yl]methyl]propan-2-amine
CID 62452160
N-[[2-(1,3-benzodioxol-5-yloxy)phenyl]methyl]propan-2-amine
CID 43282411
(3S)-3-(1,3-benzodioxol-5-yloxy)butan-2-one
CID 6934005

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yloxy)-N-propan-2-ylpentan-1-amine?
The IUPAC name of 4-(1,3-benzodioxol-5-yloxy)-N-propan-2-ylpentan-1-amine (CID 62451797) is 4-(1,3-benzodioxol-5-yloxy)-N-propan-2-ylpentan-1-amine.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yloxy)-N-propan-2-ylpentan-1-amine?
The canonical SMILES for 4-(1,3-benzodioxol-5-yloxy)-N-propan-2-ylpentan-1-amine is CC(C)NCCCC(C)Oc1ccc2c(c1)OCO2.
What is the InChIKey of 4-(1,3-benzodioxol-5-yloxy)-N-propan-2-ylpentan-1-amine?
The InChIKey is XOTGNWAAVSKQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-11(2)16-8-4-5-12(3)19-13-6-7-14-15(9-13)18-10-17-14/h6-7,9,11-12,16H,4-5,8,10H2,1-3H3.
What are the key properties of 4-(1,3-benzodioxol-5-yloxy)-N-propan-2-ylpentan-1-amine?
4-(1,3-benzodioxol-5-yloxy)-N-propan-2-ylpentan-1-amine has a molecular weight of 265.35 g/mol, XLogP of 2.96, 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-yloxy)-N-propan-2-ylpentan-1-amine is sourced from PubChem (CID 62451797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).