4-chloro-3-[(E)-3-chloroprop-2-enoxy]aniline

C9H9Cl2NO — CID 107899501

IUPAC4-chloro-3-[(E)-3-chloroprop-2-enoxy]aniline
SMILESNc1ccc(Cl)c(OC/C=C/Cl)c1
InChIInChI=1S/C9H9Cl2NO/c10-4-1-5-13-9-6-7(12)2-3-8(9)11/h1-4,6H,5,12H2/b4-1+
InChIKeyRDENBKPUJUJVMR-DAFODLJHSA-N
MW218.08 g/mol
LogP3.05
Rot. Bonds3

About 4-chloro-3-[(E)-3-chloroprop-2-enoxy]aniline

4-chloro-3-[(E)-3-chloroprop-2-enoxy]aniline (PubChem CID 107899501) has the molecular formula C9H9Cl2NO and a molecular weight of 218.08 g/mol. Its IUPAC name is 4-chloro-3-[(E)-3-chloroprop-2-enoxy]aniline.

Molecular Properties

Compound Name4-chloro-3-[(E)-3-chloroprop-2-enoxy]aniline
PubChem CID107899501
Molecular FormulaC9H9Cl2NO
Molecular Weight218.08 g/mol
Exact Mass217.01
IUPAC Name4-chloro-3-[(E)-3-chloroprop-2-enoxy]aniline
SMILESNc1ccc(Cl)c(OC/C=C/Cl)c1
InChIInChI=1S/C9H9Cl2NO/c10-4-1-5-13-9-6-7(12)2-3-8(9)11/h1-4,6H,5,12H2/b4-1+
InChIKeyRDENBKPUJUJVMR-DAFODLJHSA-N
XLogP3.05
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.08
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-5-[(E)-3-chloroprop-2-enoxy]-2-fluoroaniline
CID 139226452
2-[3-chloro-4-(3-chloroprop-2-enoxy)phenyl]ethanamine
CID 76914655
2-[(E)-3-chloroprop-2-enoxy]-4-methylaniline
CID 107899443
4-(5-bromo-2-chlorophenoxy)but-2-en-1-amine
CID 77110626
[2-chloro-6-[(E)-3-chloroprop-2-enoxy]phenyl]methanamine
CID 114318333
2-chloro-3-(3-chloroprop-2-enoxy)pyridine
CID 77056049
[3-bromo-4-(3-chloroprop-2-enoxy)phenyl]methanamine
CID 76985667
4-[(E)-3-chloroprop-2-enoxy]-2,5-dimethylaniline
CID 107899493
3-[(5-bromo-3-pyridinyl)methoxy]-4-chloroaniline
CID 104795936
4-chloro-3-[(3-chloro-4-fluorophenyl)methoxy]aniline
CID 103037684
4-chloro-3-(5-fluoropyrimidin-2-yl)oxyaniline
CID 104606271
2-[2-[(E)-3-chloroprop-2-enoxy]phenyl]ethanamine
CID 60905172

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(E)-3-chloroprop-2-enoxy]aniline?
The IUPAC name of 4-chloro-3-[(E)-3-chloroprop-2-enoxy]aniline (CID 107899501) is 4-chloro-3-[(E)-3-chloroprop-2-enoxy]aniline.
What is the SMILES notation for 4-chloro-3-[(E)-3-chloroprop-2-enoxy]aniline?
The canonical SMILES for 4-chloro-3-[(E)-3-chloroprop-2-enoxy]aniline is Nc1ccc(Cl)c(OC/C=C/Cl)c1.
What is the InChIKey of 4-chloro-3-[(E)-3-chloroprop-2-enoxy]aniline?
The InChIKey is RDENBKPUJUJVMR-DAFODLJHSA-N. The full InChI is InChI=1S/C9H9Cl2NO/c10-4-1-5-13-9-6-7(12)2-3-8(9)11/h1-4,6H,5,12H2/b4-1+.
What are the key properties of 4-chloro-3-[(E)-3-chloroprop-2-enoxy]aniline?
4-chloro-3-[(E)-3-chloroprop-2-enoxy]aniline has a molecular weight of 218.08 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(E)-3-chloroprop-2-enoxy]aniline is sourced from PubChem (CID 107899501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).