4-[(E)-4-(4-chlorophenoxy)but-2-enoxy]aniline

C16H16ClNO2 — CID 20519139

IUPAC4-[(E)-4-(4-chlorophenoxy)but-2-enoxy]aniline
SMILESNc1ccc(OC/C=C/COc2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H16ClNO2/c17-13-3-7-15(8-4-13)19-11-1-2-12-20-16-9-5-14(18)6-10-16/h1-10H,11-12,18H2/b2-1+
InChIKeyNCYUDPBGHKGURS-OWOJBTEDSA-N
MW289.76 g/mol
LogP3.94
Rot. Bonds6

About 4-[(E)-4-(4-chlorophenoxy)but-2-enoxy]aniline

4-[(E)-4-(4-chlorophenoxy)but-2-enoxy]aniline (PubChem CID 20519139) has the molecular formula C16H16ClNO2 and a molecular weight of 289.76 g/mol. Its IUPAC name is 4-[(E)-4-(4-chlorophenoxy)but-2-enoxy]aniline.

Molecular Properties

Compound Name4-[(E)-4-(4-chlorophenoxy)but-2-enoxy]aniline
PubChem CID20519139
Molecular FormulaC16H16ClNO2
Molecular Weight289.76 g/mol
Exact Mass289.09
IUPAC Name4-[(E)-4-(4-chlorophenoxy)but-2-enoxy]aniline
SMILESNc1ccc(OC/C=C/COc2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H16ClNO2/c17-13-3-7-15(8-4-13)19-11-1-2-12-20-16-9-5-14(18)6-10-16/h1-10H,11-12,18H2/b2-1+
InChIKeyNCYUDPBGHKGURS-OWOJBTEDSA-N
XLogP3.94
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.76
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-4-(4-aminophenoxy)but-2-enoxy]aniline
CID 23321989
4-(4-chlorophenoxy)but-2-en-1-amine
CID 77110764
1-chloro-4-(3-chloroprop-2-enoxy)benzene
CID 4518340
[(E)-3-(4-chlorophenoxy)prop-1-enyl]-trimethylsilane
CID 177477896
3,5-dichloro-4-[4-(4-chlorophenoxy)but-2-enoxy]phenol
CID 54086688
4-[2-(4-chlorophenyl)sulfanylethoxy]aniline
CID 43174483
4-[(2,4-dichlorophenyl)methoxy]aniline
CID 11579870
4-[2-[4-[2-(4-aminophenoxy)ethoxy]phenoxy]ethoxy]aniline;azane
CID 67942387
4-[4-(4-chlorophenoxy)butylsulfanylmethyl]aniline
CID 94805115
3-bromo-4-[(4-chlorophenoxy)methyl]aniline
CID 54918278
4-[19-(4-aminophenoxy)nonadecoxy]aniline
CID 139902778
4-[2-(4-chlorophenyl)ethynyl]aniline
CID 10609365

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-4-(4-chlorophenoxy)but-2-enoxy]aniline?
The IUPAC name of 4-[(E)-4-(4-chlorophenoxy)but-2-enoxy]aniline (CID 20519139) is 4-[(E)-4-(4-chlorophenoxy)but-2-enoxy]aniline.
What is the SMILES notation for 4-[(E)-4-(4-chlorophenoxy)but-2-enoxy]aniline?
The canonical SMILES for 4-[(E)-4-(4-chlorophenoxy)but-2-enoxy]aniline is Nc1ccc(OC/C=C/COc2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[(E)-4-(4-chlorophenoxy)but-2-enoxy]aniline?
The InChIKey is NCYUDPBGHKGURS-OWOJBTEDSA-N. The full InChI is InChI=1S/C16H16ClNO2/c17-13-3-7-15(8-4-13)19-11-1-2-12-20-16-9-5-14(18)6-10-16/h1-10H,11-12,18H2/b2-1+.
What are the key properties of 4-[(E)-4-(4-chlorophenoxy)but-2-enoxy]aniline?
4-[(E)-4-(4-chlorophenoxy)but-2-enoxy]aniline has a molecular weight of 289.76 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-4-(4-chlorophenoxy)but-2-enoxy]aniline is sourced from PubChem (CID 20519139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).