N-(1,3-benzodioxol-5-ylmethyl)-2-(4-imidazol-1-ylphenoxy)ethanamine

C19H19N3O3 — CID 10019960

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(4-imidazol-1-ylphenoxy)ethanamine
SMILESc1cn(-c2ccc(OCCNCc3ccc4c(c3)OCO4)cc2)cn1
InChIInChI=1S/C19H19N3O3/c1-6-18-19(25-14-24-18)11-15(1)12-20-8-10-23-17-4-2-16(3-5-17)22-9-7-21-13-22/h1-7,9,11,13,20H,8,10,12,14H2
InChIKeyAFOSWVDYMVIRPF-UHFFFAOYSA-N
MW337.38 g/mol
LogP2.77
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-2-(4-imidazol-1-ylphenoxy)ethanamine

N-(1,3-benzodioxol-5-ylmethyl)-2-(4-imidazol-1-ylphenoxy)ethanamine (PubChem CID 10019960) has the molecular formula C19H19N3O3 and a molecular weight of 337.38 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(4-imidazol-1-ylphenoxy)ethanamine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(4-imidazol-1-ylphenoxy)ethanamine
PubChem CID10019960
Molecular FormulaC19H19N3O3
Molecular Weight337.38 g/mol
Exact Mass337.14
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(4-imidazol-1-ylphenoxy)ethanamine
SMILESc1cn(-c2ccc(OCCNCc3ccc4c(c3)OCO4)cc2)cn1
InChIInChI=1S/C19H19N3O3/c1-6-18-19(25-14-24-18)11-15(1)12-20-8-10-23-17-4-2-16(3-5-17)22-9-7-21-13-22/h1-7,9,11,13,20H,8,10,12,14H2
InChIKeyAFOSWVDYMVIRPF-UHFFFAOYSA-N
XLogP2.77
TPSA57.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-imidazol-1-ylphenoxy)ethanamine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-imidazol-1-ylphenoxy)ethanamine (CID 10019960) is N-(1,3-benzodioxol-5-ylmethyl)-2-(4-imidazol-1-ylphenoxy)ethanamine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(4-imidazol-1-ylphenoxy)ethanamine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(4-imidazol-1-ylphenoxy)ethanamine is c1cn(-c2ccc(OCCNCc3ccc4c(c3)OCO4)cc2)cn1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-imidazol-1-ylphenoxy)ethanamine?
The InChIKey is AFOSWVDYMVIRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3/c1-6-18-19(25-14-24-18)11-15(1)12-20-8-10-23-17-4-2-16(3-5-17)22-9-7-21-13-22/h1-7,9,11,13,20H,8,10,12,14H2.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-imidazol-1-ylphenoxy)ethanamine?
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-imidazol-1-ylphenoxy)ethanamine has a molecular weight of 337.38 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(4-imidazol-1-ylphenoxy)ethanamine is sourced from PubChem (CID 10019960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).