N,N-diethyl-2-(3-imino-1H-isoindol-2-yl)ethanamine;hydrobromide

C14H22BrN3 — CID 15945315

IUPACN,N-diethyl-2-(3-imino-1H-isoindol-2-yl)ethanamine;hydrobromide
SMILESBr.[H]/N=C1/c2ccccc2CN1CCN(CC)CC
InChIInChI=1S/C14H21N3.BrH/c1-3-16(4-2)9-10-17-11-12-7-5-6-8-13(12)14(17)15;/h5-8,15H,3-4,9-11H2,1-2H3;1H/b15-14-;
InChIKeyTXALXVMECZLTJL-BGWNKZQTSA-N
MW312.25 g/mol
LogP2.75
Rot. Bonds5

About N,N-diethyl-2-(3-imino-1H-isoindol-2-yl)ethanamine;hydrobromide

N,N-diethyl-2-(3-imino-1H-isoindol-2-yl)ethanamine;hydrobromide (PubChem CID 15945315) has the molecular formula C14H22BrN3 and a molecular weight of 312.25 g/mol. Its IUPAC name is N,N-diethyl-2-(3-imino-1H-isoindol-2-yl)ethanamine;hydrobromide.

Molecular Properties

Compound NameN,N-diethyl-2-(3-imino-1H-isoindol-2-yl)ethanamine;hydrobromide
PubChem CID15945315
Molecular FormulaC14H22BrN3
Molecular Weight312.25 g/mol
Exact Mass311.10
IUPAC NameN,N-diethyl-2-(3-imino-1H-isoindol-2-yl)ethanamine;hydrobromide
SMILESBr.[H]/N=C1/c2ccccc2CN1CCN(CC)CC
InChIInChI=1S/C14H21N3.BrH/c1-3-16(4-2)9-10-17-11-12-7-5-6-8-13(12)14(17)15;/h5-8,15H,3-4,9-11H2,1-2H3;1H/b15-14-;
InChIKeyTXALXVMECZLTJL-BGWNKZQTSA-N
XLogP2.75
TPSA30.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N,N-diethyl-2-(3-imino-1H-isoindol-2-yl)ethanamine;hydrobromide 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,N-diethyl-2-(3-imino-1H-isoindol-2-yl)ethanamine;hydrobromide?
The IUPAC name of N,N-diethyl-2-(3-imino-1H-isoindol-2-yl)ethanamine;hydrobromide (CID 15945315) is N,N-diethyl-2-(3-imino-1H-isoindol-2-yl)ethanamine;hydrobromide.
What is the SMILES notation for N,N-diethyl-2-(3-imino-1H-isoindol-2-yl)ethanamine;hydrobromide?
The canonical SMILES for N,N-diethyl-2-(3-imino-1H-isoindol-2-yl)ethanamine;hydrobromide is Br.[H]/N=C1/c2ccccc2CN1CCN(CC)CC.
What is the InChIKey of N,N-diethyl-2-(3-imino-1H-isoindol-2-yl)ethanamine;hydrobromide?
The InChIKey is TXALXVMECZLTJL-BGWNKZQTSA-N. The full InChI is InChI=1S/C14H21N3.BrH/c1-3-16(4-2)9-10-17-11-12-7-5-6-8-13(12)14(17)15;/h5-8,15H,3-4,9-11H2,1-2H3;1H/b15-14-;.
What are the key properties of N,N-diethyl-2-(3-imino-1H-isoindol-2-yl)ethanamine;hydrobromide?
N,N-diethyl-2-(3-imino-1H-isoindol-2-yl)ethanamine;hydrobromide has a molecular weight of 312.25 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-(3-imino-1H-isoindol-2-yl)ethanamine;hydrobromide is sourced from PubChem (CID 15945315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).