N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-phenylethanamine;hydrobromide

C17H20BrNO2 — CID 3053494

IUPACN-[2-(1,3-benzodioxol-5-yl)ethyl]-2-phenylethanamine;hydrobromide
SMILESBr.c1ccc(CCNCCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H19NO2.BrH/c1-2-4-14(5-3-1)8-10-18-11-9-15-6-7-16-17(12-15)20-13-19-16;/h1-7,12,18H,8-11,13H2;1H
InChIKeyZEFKIGGSHYZLQK-UHFFFAOYSA-N
MW350.26 g/mol
LogP3.37
Rot. Bonds6

About N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-phenylethanamine;hydrobromide

N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-phenylethanamine;hydrobromide (PubChem CID 3053494) has the molecular formula C17H20BrNO2 and a molecular weight of 350.26 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-phenylethanamine;hydrobromide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-2-phenylethanamine;hydrobromide
PubChem CID3053494
Molecular FormulaC17H20BrNO2
Molecular Weight350.26 g/mol
Exact Mass349.07
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-2-phenylethanamine;hydrobromide
SMILESBr.c1ccc(CCNCCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H19NO2.BrH/c1-2-4-14(5-3-1)8-10-18-11-9-15-6-7-16-17(12-15)20-13-19-16;/h1-7,12,18H,8-11,13H2;1H
InChIKeyZEFKIGGSHYZLQK-UHFFFAOYSA-N
XLogP3.37
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[2-(1,3-benzodioxol-5-yl)ethyl]-2-phenylethanamine;hydrobromide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-phenylethanamine;hydrobromide (CID 3053494) is N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-phenylethanamine;hydrobromide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-phenylethanamine;hydrobromide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-phenylethanamine;hydrobromide is Br.c1ccc(CCNCCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-phenylethanamine;hydrobromide?
The InChIKey is ZEFKIGGSHYZLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2.BrH/c1-2-4-14(5-3-1)8-10-18-11-9-15-6-7-16-17(12-15)20-13-19-16;/h1-7,12,18H,8-11,13H2;1H.
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-phenylethanamine;hydrobromide?
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-phenylethanamine;hydrobromide has a molecular weight of 350.26 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-phenylethanamine;hydrobromide is sourced from PubChem (CID 3053494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).