4-[(E)-3-chloroprop-2-enoxy]-2,5-dimethylaniline

C11H14ClNO — CID 107899493

IUPAC4-[(E)-3-chloroprop-2-enoxy]-2,5-dimethylaniline
SMILESCc1cc(OC/C=C/Cl)c(C)cc1N
InChIInChI=1S/C11H14ClNO/c1-8-7-11(14-5-3-4-12)9(2)6-10(8)13/h3-4,6-7H,5,13H2,1-2H3/b4-3+
InChIKeyLEJQNHJDWOFMSJ-ONEGZZNKSA-N
MW211.69 g/mol
LogP3.02
Rot. Bonds3

About 4-[(E)-3-chloroprop-2-enoxy]-2,5-dimethylaniline

4-[(E)-3-chloroprop-2-enoxy]-2,5-dimethylaniline (PubChem CID 107899493) has the molecular formula C11H14ClNO and a molecular weight of 211.69 g/mol. Its IUPAC name is 4-[(E)-3-chloroprop-2-enoxy]-2,5-dimethylaniline.

Molecular Properties

Compound Name4-[(E)-3-chloroprop-2-enoxy]-2,5-dimethylaniline
PubChem CID107899493
Molecular FormulaC11H14ClNO
Molecular Weight211.69 g/mol
Exact Mass211.08
IUPAC Name4-[(E)-3-chloroprop-2-enoxy]-2,5-dimethylaniline
SMILESCc1cc(OC/C=C/Cl)c(C)cc1N
InChIInChI=1S/C11H14ClNO/c1-8-7-11(14-5-3-4-12)9(2)6-10(8)13/h3-4,6-7H,5,13H2,1-2H3/b4-3+
InChIKeyLEJQNHJDWOFMSJ-ONEGZZNKSA-N
XLogP3.02
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.69
LogP ≤ 53.02
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-[(E)-3-chloroprop-2-enoxy]-4-methylaniline
CID 107899443
5-bromo-2-[(E)-3-chloroprop-2-enoxy]-3-methylaniline
CID 107899511
4-(methoxymethoxy)-2,5-dimethylaniline
CID 65365298
4-(4-methoxybutoxy)-2,5-dimethylaniline
CID 104646777
1,4-dimethyl-2,5-bis[(2E)-penta-2,4-dienoxy]benzene
CID 58282064
4-chloro-5-[(E)-3-chloroprop-2-enoxy]-2-fluoroaniline
CID 139226452
4-chloro-3-[(E)-3-chloroprop-2-enoxy]aniline
CID 107899501
4-(2,2-difluoropentoxy)-2,5-dimethylaniline
CID 86701343
2-(4-amino-2,5-dimethylphenoxy)-N-methylacetamide
CID 63180957
8-[(E)-3-chloroprop-2-enoxy]quinolin-5-amine
CID 107899466
(1R)-1-[4-bromo-2-[(E)-3-chloroprop-2-enoxy]phenyl]ethanamine
CID 102946834
(1S)-1-[5-bromo-2-(3-chloroprop-2-enoxy)phenyl]ethanamine
CID 78937109

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-chloroprop-2-enoxy]-2,5-dimethylaniline?
The IUPAC name of 4-[(E)-3-chloroprop-2-enoxy]-2,5-dimethylaniline (CID 107899493) is 4-[(E)-3-chloroprop-2-enoxy]-2,5-dimethylaniline.
What is the SMILES notation for 4-[(E)-3-chloroprop-2-enoxy]-2,5-dimethylaniline?
The canonical SMILES for 4-[(E)-3-chloroprop-2-enoxy]-2,5-dimethylaniline is Cc1cc(OC/C=C/Cl)c(C)cc1N.
What is the InChIKey of 4-[(E)-3-chloroprop-2-enoxy]-2,5-dimethylaniline?
The InChIKey is LEJQNHJDWOFMSJ-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H14ClNO/c1-8-7-11(14-5-3-4-12)9(2)6-10(8)13/h3-4,6-7H,5,13H2,1-2H3/b4-3+.
What are the key properties of 4-[(E)-3-chloroprop-2-enoxy]-2,5-dimethylaniline?
4-[(E)-3-chloroprop-2-enoxy]-2,5-dimethylaniline has a molecular weight of 211.69 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-chloroprop-2-enoxy]-2,5-dimethylaniline is sourced from PubChem (CID 107899493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).