4-bromo-N-[2-[(5-chloro-3-pyridinyl)oxy]ethyl]aniline

C13H12BrClN2O — CID 64601611

IUPAC4-bromo-N-[2-[(5-chloro-3-pyridinyl)oxy]ethyl]aniline
SMILESClc1cncc(OCCNc2ccc(Br)cc2)c1
InChIInChI=1S/C13H12BrClN2O/c14-10-1-3-12(4-2-10)17-5-6-18-13-7-11(15)8-16-9-13/h1-4,7-9,17H,5-6H2
InChIKeyMRMSSRGYNJPBND-UHFFFAOYSA-N
MW327.61 g/mol
LogP3.99
Rot. Bonds5

About 4-bromo-N-[2-[(5-chloro-3-pyridinyl)oxy]ethyl]aniline

4-bromo-N-[2-[(5-chloro-3-pyridinyl)oxy]ethyl]aniline (PubChem CID 64601611) has the molecular formula C13H12BrClN2O and a molecular weight of 327.61 g/mol. Its IUPAC name is 4-bromo-N-[2-[(5-chloro-3-pyridinyl)oxy]ethyl]aniline.

Molecular Properties

Compound Name4-bromo-N-[2-[(5-chloro-3-pyridinyl)oxy]ethyl]aniline
PubChem CID64601611
Molecular FormulaC13H12BrClN2O
Molecular Weight327.61 g/mol
Exact Mass325.98
IUPAC Name4-bromo-N-[2-[(5-chloro-3-pyridinyl)oxy]ethyl]aniline
SMILESClc1cncc(OCCNc2ccc(Br)cc2)c1
InChIInChI=1S/C13H12BrClN2O/c14-10-1-3-12(4-2-10)17-5-6-18-13-7-11(15)8-16-9-13/h1-4,7-9,17H,5-6H2
InChIKeyMRMSSRGYNJPBND-UHFFFAOYSA-N
XLogP3.99
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.61
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-bromo-N-[2-[(5-chloro-3-pyridinyl)oxy]ethyl]aniline with MolForge

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

Launch Full Analysis

Related Compounds

N-[2-[(5-chloro-3-pyridinyl)oxy]ethyl]-3-methylaniline
CID 64601633
4-bromo-N-[2-(3,5-difluorophenoxy)ethyl]aniline
CID 63515607
N-[2-(4-bromophenoxy)ethyl]-3-chloro-5-fluoroaniline
CID 107365021
3-chloro-5-(2-chloroethoxy)pyridine
CID 10559633
3-chloro-5-(4-chlorobutoxy)pyridine
CID 64601364
4-bromo-N-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]aniline
CID 115402812
4-bromo-N-(2-quinolin-7-yloxyethyl)aniline
CID 107315214
N-[2-[(5-chloro-3-pyridinyl)oxy]ethyl]-1-methoxypropan-2-amine
CID 64601439
4-bromo-N-[2-(5-bromo-2-methylphenoxy)ethyl]aniline
CID 107286344
4-chloro-N-[2-[(6-methyl-3-pyridinyl)oxy]ethyl]aniline
CID 55092712
N-[2-(3-bromophenoxy)ethyl]-3,5-dichloroaniline
CID 55196746
3-[2-(4-bromoanilino)ethoxy]benzoic acid
CID 103234418

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-[(5-chloro-3-pyridinyl)oxy]ethyl]aniline?
The IUPAC name of 4-bromo-N-[2-[(5-chloro-3-pyridinyl)oxy]ethyl]aniline (CID 64601611) is 4-bromo-N-[2-[(5-chloro-3-pyridinyl)oxy]ethyl]aniline.
What is the SMILES notation for 4-bromo-N-[2-[(5-chloro-3-pyridinyl)oxy]ethyl]aniline?
The canonical SMILES for 4-bromo-N-[2-[(5-chloro-3-pyridinyl)oxy]ethyl]aniline is Clc1cncc(OCCNc2ccc(Br)cc2)c1.
What is the InChIKey of 4-bromo-N-[2-[(5-chloro-3-pyridinyl)oxy]ethyl]aniline?
The InChIKey is MRMSSRGYNJPBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClN2O/c14-10-1-3-12(4-2-10)17-5-6-18-13-7-11(15)8-16-9-13/h1-4,7-9,17H,5-6H2.
What are the key properties of 4-bromo-N-[2-[(5-chloro-3-pyridinyl)oxy]ethyl]aniline?
4-bromo-N-[2-[(5-chloro-3-pyridinyl)oxy]ethyl]aniline has a molecular weight of 327.61 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-[(5-chloro-3-pyridinyl)oxy]ethyl]aniline is sourced from PubChem (CID 64601611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).