N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-phenylethanamine

C17H19NO2 — CID 2850689

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-phenylethanamine
SMILESc1ccc(CCNCC2COc3ccccc3O2)cc1
InChIInChI=1S/C17H19NO2/c1-2-6-14(7-3-1)10-11-18-12-15-13-19-16-8-4-5-9-17(16)20-15/h1-9,15,18H,10-13H2
InChIKeyABKYIYWFQDFIGU-UHFFFAOYSA-N
MW269.34 g/mol
LogP2.66
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-phenylethanamine

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-phenylethanamine (PubChem CID 2850689) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-phenylethanamine.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-phenylethanamine
PubChem CID2850689
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-phenylethanamine
SMILESc1ccc(CCNCC2COc3ccccc3O2)cc1
InChIInChI=1S/C17H19NO2/c1-2-6-14(7-3-1)10-11-18-12-15-13-19-16-8-4-5-9-17(16)20-15/h1-9,15,18H,10-13H2
InChIKeyABKYIYWFQDFIGU-UHFFFAOYSA-N
XLogP2.66
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-phenylethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-phenylethanamine?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-phenylethanamine (CID 2850689) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-phenylethanamine.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-phenylethanamine?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-phenylethanamine is c1ccc(CCNCC2COc3ccccc3O2)cc1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-phenylethanamine?
The InChIKey is ABKYIYWFQDFIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2/c1-2-6-14(7-3-1)10-11-18-12-15-13-19-16-8-4-5-9-17(16)20-15/h1-9,15,18H,10-13H2.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-phenylethanamine?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-phenylethanamine has a molecular weight of 269.34 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-phenylethanamine is sourced from PubChem (CID 2850689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).