2-(3,3-dichloroprop-2-enoxy)aniline

C9H9Cl2NO — CID 164664249

IUPAC2-(3,3-dichloroprop-2-enoxy)aniline
SMILESNc1ccccc1OCC=C(Cl)Cl
InChIInChI=1S/C9H9Cl2NO/c10-9(11)5-6-13-8-4-2-1-3-7(8)12/h1-5H,6,12H2
InChIKeyKPQXKOVQHYSXDM-UHFFFAOYSA-N
MW218.08 g/mol
LogP2.97
Rot. Bonds3

About 2-(3,3-dichloroprop-2-enoxy)aniline

2-(3,3-dichloroprop-2-enoxy)aniline (PubChem CID 164664249) has the molecular formula C9H9Cl2NO and a molecular weight of 218.08 g/mol. Its IUPAC name is 2-(3,3-dichloroprop-2-enoxy)aniline.

Molecular Properties

Compound Name2-(3,3-dichloroprop-2-enoxy)aniline
PubChem CID164664249
Molecular FormulaC9H9Cl2NO
Molecular Weight218.08 g/mol
Exact Mass217.01
IUPAC Name2-(3,3-dichloroprop-2-enoxy)aniline
SMILESNc1ccccc1OCC=C(Cl)Cl
InChIInChI=1S/C9H9Cl2NO/c10-9(11)5-6-13-8-4-2-1-3-7(8)12/h1-5H,6,12H2
InChIKeyKPQXKOVQHYSXDM-UHFFFAOYSA-N
XLogP2.97
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 ≤ 52.97
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

(2-aminophenoxy)methanol
CID 22976615
2-[2-[2-[2-(2-aminophenoxy)ethoxy]ethoxy]ethoxy]aniline
CID 666143
2-[3-[3-(2-aminophenoxy)propoxy]propoxy]aniline
CID 102305462
1-[(4-chlorophenyl)methoxy]-5-(3,3-dichloroprop-2-enoxy)naphthalene
CID 139750786
2-ethoxyaniline;molecular hydrogen
CID 144877970
3-(2-aminophenoxy)propanamide
CID 39869131
2-ethoxyaniline;propan-2-one
CID 517004
1-(3,3-dichloroprop-2-enoxy)-5-[4-[4-(trifluoromethoxy)phenoxy]butoxy]naphthalene
CID 139750782
2-[10-(4-aminophenoxy)decoxy]aniline
CID 146356244
acetic acid;(2-aminophenyl) carbonochloridate
CID 175237733
2-(methylsulfanylmethoxy)aniline
CID 71337574
1-(2-aminophenoxy)propane-2-sulfonic acid
CID 87262430

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dichloroprop-2-enoxy)aniline?
The IUPAC name of 2-(3,3-dichloroprop-2-enoxy)aniline (CID 164664249) is 2-(3,3-dichloroprop-2-enoxy)aniline.
What is the SMILES notation for 2-(3,3-dichloroprop-2-enoxy)aniline?
The canonical SMILES for 2-(3,3-dichloroprop-2-enoxy)aniline is Nc1ccccc1OCC=C(Cl)Cl.
What is the InChIKey of 2-(3,3-dichloroprop-2-enoxy)aniline?
The InChIKey is KPQXKOVQHYSXDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl2NO/c10-9(11)5-6-13-8-4-2-1-3-7(8)12/h1-5H,6,12H2.
What are the key properties of 2-(3,3-dichloroprop-2-enoxy)aniline?
2-(3,3-dichloroprop-2-enoxy)aniline has a molecular weight of 218.08 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dichloroprop-2-enoxy)aniline is sourced from PubChem (CID 164664249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).