N-[2-(3,5-dimethylphenoxy)ethyl]-4-phenoxyaniline

C22H23NO2 — CID 54796472

IUPACN-[2-(3,5-dimethylphenoxy)ethyl]-4-phenoxyaniline
SMILESCc1cc(C)cc(OCCNc2ccc(Oc3ccccc3)cc2)c1
InChIInChI=1S/C22H23NO2/c1-17-14-18(2)16-22(15-17)24-13-12-23-19-8-10-21(11-9-19)25-20-6-4-3-5-7-20/h3-11,14-16,23H,12-13H2,1-2H3
InChIKeyKYMYLNRWPYPCGX-UHFFFAOYSA-N
MW333.43 g/mol
LogP5.59
Rot. Bonds7

About N-[2-(3,5-dimethylphenoxy)ethyl]-4-phenoxyaniline

N-[2-(3,5-dimethylphenoxy)ethyl]-4-phenoxyaniline (PubChem CID 54796472) has the molecular formula C22H23NO2 and a molecular weight of 333.43 g/mol. Its IUPAC name is N-[2-(3,5-dimethylphenoxy)ethyl]-4-phenoxyaniline.

Molecular Properties

Compound NameN-[2-(3,5-dimethylphenoxy)ethyl]-4-phenoxyaniline
PubChem CID54796472
Molecular FormulaC22H23NO2
Molecular Weight333.43 g/mol
Exact Mass333.17
IUPAC NameN-[2-(3,5-dimethylphenoxy)ethyl]-4-phenoxyaniline
SMILESCc1cc(C)cc(OCCNc2ccc(Oc3ccccc3)cc2)c1
InChIInChI=1S/C22H23NO2/c1-17-14-18(2)16-22(15-17)24-13-12-23-19-8-10-21(11-9-19)25-20-6-4-3-5-7-20/h3-11,14-16,23H,12-13H2,1-2H3
InChIKeyKYMYLNRWPYPCGX-UHFFFAOYSA-N
XLogP5.59
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.43
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-methylphenoxy)ethyl]aniline
CID 54796212
N-[2-(3,5-dimethylphenoxy)ethyl]-4-(3-methylbutoxy)aniline
CID 54799350
3-butoxy-N-[2-(3,5-dimethylphenoxy)ethyl]aniline
CID 54800670
N-[2-(3,5-dimethylphenoxy)ethyl]-3-phenylmethoxyaniline
CID 54801279
4-methoxy-N-(2-phenoxyethyl)aniline
CID 39347663
N-(2-phenoxyethyl)-4-propoxyaniline
CID 54799062
4-methyl-N-[2-(4-methylphenoxy)ethyl]aniline
CID 4072797
N'-(4-phenoxyphenyl)-N-phenylethane-1,2-diamine
CID 54806748
N-[2-(3,5-dimethylphenoxy)ethyl]-2-methylaniline
CID 60679438
3,5-dimethyl-N-(4-phenoxybutyl)aniline
CID 82096327
N-[2-(4-methylphenoxy)ethyl]-3-(2-phenoxyethoxy)aniline
CID 54800838
N'-(3-heptoxyphenyl)-N-(4-phenoxyphenyl)ethane-1,2-diamine
CID 54806056

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethylphenoxy)ethyl]-4-phenoxyaniline?
The IUPAC name of N-[2-(3,5-dimethylphenoxy)ethyl]-4-phenoxyaniline (CID 54796472) is N-[2-(3,5-dimethylphenoxy)ethyl]-4-phenoxyaniline.
What is the SMILES notation for N-[2-(3,5-dimethylphenoxy)ethyl]-4-phenoxyaniline?
The canonical SMILES for N-[2-(3,5-dimethylphenoxy)ethyl]-4-phenoxyaniline is Cc1cc(C)cc(OCCNc2ccc(Oc3ccccc3)cc2)c1.
What is the InChIKey of N-[2-(3,5-dimethylphenoxy)ethyl]-4-phenoxyaniline?
The InChIKey is KYMYLNRWPYPCGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO2/c1-17-14-18(2)16-22(15-17)24-13-12-23-19-8-10-21(11-9-19)25-20-6-4-3-5-7-20/h3-11,14-16,23H,12-13H2,1-2H3.
What are the key properties of N-[2-(3,5-dimethylphenoxy)ethyl]-4-phenoxyaniline?
N-[2-(3,5-dimethylphenoxy)ethyl]-4-phenoxyaniline has a molecular weight of 333.43 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethylphenoxy)ethyl]-4-phenoxyaniline is sourced from PubChem (CID 54796472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).