N-[[1-[2-(4-bromophenoxy)ethyl]azetidin-3-yl]methyl]-2-phenylcyclopropan-1-amine

C21H25BrN2O — CID 140818607

IUPACN-[[1-[2-(4-bromophenoxy)ethyl]azetidin-3-yl]methyl]-2-phenylcyclopropan-1-amine
SMILESBrc1ccc(OCCN2CC(CNC3CC3c3ccccc3)C2)cc1
InChIInChI=1S/C21H25BrN2O/c22-18-6-8-19(9-7-18)25-11-10-24-14-16(15-24)13-23-21-12-20(21)17-4-2-1-3-5-17/h1-9,16,20-21,23H,10-15H2
InChIKeyKSBMLEHIDMHUOK-UHFFFAOYSA-N
MW401.35 g/mol
LogP3.91
Rot. Bonds8

About N-[[1-[2-(4-bromophenoxy)ethyl]azetidin-3-yl]methyl]-2-phenylcyclopropan-1-amine

N-[[1-[2-(4-bromophenoxy)ethyl]azetidin-3-yl]methyl]-2-phenylcyclopropan-1-amine (PubChem CID 140818607) has the molecular formula C21H25BrN2O and a molecular weight of 401.35 g/mol. Its IUPAC name is N-[[1-[2-(4-bromophenoxy)ethyl]azetidin-3-yl]methyl]-2-phenylcyclopropan-1-amine.

Molecular Properties

Compound NameN-[[1-[2-(4-bromophenoxy)ethyl]azetidin-3-yl]methyl]-2-phenylcyclopropan-1-amine
PubChem CID140818607
Molecular FormulaC21H25BrN2O
Molecular Weight401.35 g/mol
Exact Mass400.12
IUPAC NameN-[[1-[2-(4-bromophenoxy)ethyl]azetidin-3-yl]methyl]-2-phenylcyclopropan-1-amine
SMILESBrc1ccc(OCCN2CC(CNC3CC3c3ccccc3)C2)cc1
InChIInChI=1S/C21H25BrN2O/c22-18-6-8-19(9-7-18)25-11-10-24-14-16(15-24)13-23-21-12-20(21)17-4-2-1-3-5-17/h1-9,16,20-21,23H,10-15H2
InChIKeyKSBMLEHIDMHUOK-UHFFFAOYSA-N
XLogP3.91
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.35
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[[1-[2-(4-bromophenoxy)ethyl]azetidin-3-yl]methyl]-2-phenylcyclopropan-1-amine 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-[[1-[2-(4-bromophenoxy)ethyl]azetidin-3-yl]methyl]-2-phenylcyclopropan-1-amine?
The IUPAC name of N-[[1-[2-(4-bromophenoxy)ethyl]azetidin-3-yl]methyl]-2-phenylcyclopropan-1-amine (CID 140818607) is N-[[1-[2-(4-bromophenoxy)ethyl]azetidin-3-yl]methyl]-2-phenylcyclopropan-1-amine.
What is the SMILES notation for N-[[1-[2-(4-bromophenoxy)ethyl]azetidin-3-yl]methyl]-2-phenylcyclopropan-1-amine?
The canonical SMILES for N-[[1-[2-(4-bromophenoxy)ethyl]azetidin-3-yl]methyl]-2-phenylcyclopropan-1-amine is Brc1ccc(OCCN2CC(CNC3CC3c3ccccc3)C2)cc1.
What is the InChIKey of N-[[1-[2-(4-bromophenoxy)ethyl]azetidin-3-yl]methyl]-2-phenylcyclopropan-1-amine?
The InChIKey is KSBMLEHIDMHUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O/c22-18-6-8-19(9-7-18)25-11-10-24-14-16(15-24)13-23-21-12-20(21)17-4-2-1-3-5-17/h1-9,16,20-21,23H,10-15H2.
What are the key properties of N-[[1-[2-(4-bromophenoxy)ethyl]azetidin-3-yl]methyl]-2-phenylcyclopropan-1-amine?
N-[[1-[2-(4-bromophenoxy)ethyl]azetidin-3-yl]methyl]-2-phenylcyclopropan-1-amine has a molecular weight of 401.35 g/mol, XLogP of 3.91, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-(4-bromophenoxy)ethyl]azetidin-3-yl]methyl]-2-phenylcyclopropan-1-amine is sourced from PubChem (CID 140818607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).