N,N-diethyl-1-[(5-propan-2-yl-1,3-benzodioxol-4-yl)oxy]ethanamine

C16H25NO3 — CID 151761887

IUPACN,N-diethyl-1-[(5-propan-2-yl-1,3-benzodioxol-4-yl)oxy]ethanamine
SMILESCCN(CC)C(C)Oc1c(C(C)C)ccc2c1OCO2
InChIInChI=1S/C16H25NO3/c1-6-17(7-2)12(5)20-15-13(11(3)4)8-9-14-16(15)19-10-18-14/h8-9,11-12H,6-7,10H2,1-5H3
InChIKeyRQSWHXKQJYPMCO-UHFFFAOYSA-N
MW279.38 g/mol
LogP3.61
Rot. Bonds6

About N,N-diethyl-1-[(5-propan-2-yl-1,3-benzodioxol-4-yl)oxy]ethanamine

N,N-diethyl-1-[(5-propan-2-yl-1,3-benzodioxol-4-yl)oxy]ethanamine (PubChem CID 151761887) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is N,N-diethyl-1-[(5-propan-2-yl-1,3-benzodioxol-4-yl)oxy]ethanamine.

Molecular Properties

Compound NameN,N-diethyl-1-[(5-propan-2-yl-1,3-benzodioxol-4-yl)oxy]ethanamine
PubChem CID151761887
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC NameN,N-diethyl-1-[(5-propan-2-yl-1,3-benzodioxol-4-yl)oxy]ethanamine
SMILESCCN(CC)C(C)Oc1c(C(C)C)ccc2c1OCO2
InChIInChI=1S/C16H25NO3/c1-6-17(7-2)12(5)20-15-13(11(3)4)8-9-14-16(15)19-10-18-14/h8-9,11-12H,6-7,10H2,1-5H3
InChIKeyRQSWHXKQJYPMCO-UHFFFAOYSA-N
XLogP3.61
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-fluorosulfonyloxy-5-propan-2-yl-1,3-benzodioxole
CID 151378928
5-propan-2-ylbenzo[g][1,3]benzodioxole
CID 20616814
[1,3]dioxolo[4,5-h]isoquinolin-8-ium chloride
CID 158173605
3-(4-methylsulfanyl-1,3-benzodioxol-5-yl)butanal
CID 117349350
1-[4-(methoxymethyl)-1,3-benzodioxol-5-yl]ethanamine
CID 117298689
1-(4-methyl-1,3-benzodioxol-5-yl)ethanol
CID 84657265
2-(4-diethoxyphosphoryl-1,3-benzodioxol-5-yl)propanoic acid
CID 152757780
2-(4-bromo-1,3-benzodioxol-5-yl)propan-1-amine
CID 117398356
7-propan-2-yl-6H-[1,3]dioxolo[4,5-e]indole
CID 153438844
(4-methoxy-1,3-benzodioxol-5-yl)methanamine
CID 21294011
4-(2,2-dimethylpropyl)-7-propan-2-yl-1,3-benzodioxole
CID 91436838
5-[(1R)-1-aminoethyl]-1,3-benzodioxol-4-ol
CID 130739560

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-1-[(5-propan-2-yl-1,3-benzodioxol-4-yl)oxy]ethanamine?
The IUPAC name of N,N-diethyl-1-[(5-propan-2-yl-1,3-benzodioxol-4-yl)oxy]ethanamine (CID 151761887) is N,N-diethyl-1-[(5-propan-2-yl-1,3-benzodioxol-4-yl)oxy]ethanamine.
What is the SMILES notation for N,N-diethyl-1-[(5-propan-2-yl-1,3-benzodioxol-4-yl)oxy]ethanamine?
The canonical SMILES for N,N-diethyl-1-[(5-propan-2-yl-1,3-benzodioxol-4-yl)oxy]ethanamine is CCN(CC)C(C)Oc1c(C(C)C)ccc2c1OCO2.
What is the InChIKey of N,N-diethyl-1-[(5-propan-2-yl-1,3-benzodioxol-4-yl)oxy]ethanamine?
The InChIKey is RQSWHXKQJYPMCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-6-17(7-2)12(5)20-15-13(11(3)4)8-9-14-16(15)19-10-18-14/h8-9,11-12H,6-7,10H2,1-5H3.
What are the key properties of N,N-diethyl-1-[(5-propan-2-yl-1,3-benzodioxol-4-yl)oxy]ethanamine?
N,N-diethyl-1-[(5-propan-2-yl-1,3-benzodioxol-4-yl)oxy]ethanamine has a molecular weight of 279.38 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-1-[(5-propan-2-yl-1,3-benzodioxol-4-yl)oxy]ethanamine is sourced from PubChem (CID 151761887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).