4-[4-(2-bromoethoxy)-N-(4-chlorophenyl)anilino]phenol

C20H17BrClNO2 — CID 138108446

IUPAC4-[4-(2-bromoethoxy)-N-(4-chlorophenyl)anilino]phenol
SMILESOc1ccc(N(c2ccc(Cl)cc2)c2ccc(OCCBr)cc2)cc1
InChIInChI=1S/C20H17BrClNO2/c21-13-14-25-20-11-7-18(8-12-20)23(16-3-1-15(22)2-4-16)17-5-9-19(24)10-6-17/h1-12,24H,13-14H2
InChIKeyNFQOZBKTVWTKQW-UHFFFAOYSA-N
MW418.72 g/mol
LogP6.29
Rot. Bonds6

About 4-[4-(2-bromoethoxy)-N-(4-chlorophenyl)anilino]phenol

4-[4-(2-bromoethoxy)-N-(4-chlorophenyl)anilino]phenol (PubChem CID 138108446) has the molecular formula C20H17BrClNO2 and a molecular weight of 418.72 g/mol. Its IUPAC name is 4-[4-(2-bromoethoxy)-N-(4-chlorophenyl)anilino]phenol.

Molecular Properties

Compound Name4-[4-(2-bromoethoxy)-N-(4-chlorophenyl)anilino]phenol
PubChem CID138108446
Molecular FormulaC20H17BrClNO2
Molecular Weight418.72 g/mol
Exact Mass417.01
IUPAC Name4-[4-(2-bromoethoxy)-N-(4-chlorophenyl)anilino]phenol
SMILESOc1ccc(N(c2ccc(Cl)cc2)c2ccc(OCCBr)cc2)cc1
InChIInChI=1S/C20H17BrClNO2/c21-13-14-25-20-11-7-18(8-12-20)23(16-3-1-15(22)2-4-16)17-5-9-19(24)10-6-17/h1-12,24H,13-14H2
InChIKeyNFQOZBKTVWTKQW-UHFFFAOYSA-N
XLogP6.29
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.72
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[N-(4-chlorophenyl)-4-(3-hydroxypropoxy)anilino]phenoxy]propan-1-ol
CID 59739465
N-[4-(3-bromopropoxy)phenyl]-4-methoxy-N-(4-methoxyphenyl)aniline;1,3-dibromopropane;4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenol
CID 164962485
N,N-bis(4-chlorophenyl)-4-[2-(4-propan-2-ylphenoxy)ethoxy]aniline
CID 90397573
4-[3-(4-chlorophenoxy)propylsulfanyl]phenol
CID 54910973
4-[5-(4-hydroxyphenoxy)pentoxy]phenol
CID 20548963
N-[2-(4-chlorophenoxy)ethyl]-N-propylpropan-1-amine
CID 5261961
3-[3-(4-chlorophenoxy)propyl-ethylamino]propan-1-ol
CID 115666232
2-[3-(4-chlorophenoxy)propyl-ethylamino]ethanol
CID 60685925
N-[4-[3-(4-chlorophenoxy)propoxy]phenyl]-N-methylacetamide
CID 166215355
4-[2-(4-chlorophenoxy)ethoxy]-2-hydroxybenzoic acid
CID 19857045
N-(4-bromophenyl)-4-butoxy-N-(4-butoxyphenyl)aniline
CID 53438256
[4-(3-bromopropoxy)phenyl]-(4-hydroxyphenyl)methanone
CID 86044790

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-bromoethoxy)-N-(4-chlorophenyl)anilino]phenol?
The IUPAC name of 4-[4-(2-bromoethoxy)-N-(4-chlorophenyl)anilino]phenol (CID 138108446) is 4-[4-(2-bromoethoxy)-N-(4-chlorophenyl)anilino]phenol.
What is the SMILES notation for 4-[4-(2-bromoethoxy)-N-(4-chlorophenyl)anilino]phenol?
The canonical SMILES for 4-[4-(2-bromoethoxy)-N-(4-chlorophenyl)anilino]phenol is Oc1ccc(N(c2ccc(Cl)cc2)c2ccc(OCCBr)cc2)cc1.
What is the InChIKey of 4-[4-(2-bromoethoxy)-N-(4-chlorophenyl)anilino]phenol?
The InChIKey is NFQOZBKTVWTKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrClNO2/c21-13-14-25-20-11-7-18(8-12-20)23(16-3-1-15(22)2-4-16)17-5-9-19(24)10-6-17/h1-12,24H,13-14H2.
What are the key properties of 4-[4-(2-bromoethoxy)-N-(4-chlorophenyl)anilino]phenol?
4-[4-(2-bromoethoxy)-N-(4-chlorophenyl)anilino]phenol has a molecular weight of 418.72 g/mol, XLogP of 6.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-bromoethoxy)-N-(4-chlorophenyl)anilino]phenol is sourced from PubChem (CID 138108446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).