N-[2-(2,6-dimethylphenoxy)ethyl]-4-(2-methylpropoxy)aniline

C20H27NO2 — CID 54799152

IUPACN-[2-(2,6-dimethylphenoxy)ethyl]-4-(2-methylpropoxy)aniline
SMILESCc1cccc(C)c1OCCNc1ccc(OCC(C)C)cc1
InChIInChI=1S/C20H27NO2/c1-15(2)14-23-19-10-8-18(9-11-19)21-12-13-22-20-16(3)6-5-7-17(20)4/h5-11,15,21H,12-14H2,1-4H3
InChIKeyFDVNYMCCJXPBHI-UHFFFAOYSA-N
MW313.44 g/mol
LogP4.83
Rot. Bonds8

About N-[2-(2,6-dimethylphenoxy)ethyl]-4-(2-methylpropoxy)aniline

N-[2-(2,6-dimethylphenoxy)ethyl]-4-(2-methylpropoxy)aniline (PubChem CID 54799152) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is N-[2-(2,6-dimethylphenoxy)ethyl]-4-(2-methylpropoxy)aniline.

Molecular Properties

Compound NameN-[2-(2,6-dimethylphenoxy)ethyl]-4-(2-methylpropoxy)aniline
PubChem CID54799152
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC NameN-[2-(2,6-dimethylphenoxy)ethyl]-4-(2-methylpropoxy)aniline
SMILESCc1cccc(C)c1OCCNc1ccc(OCC(C)C)cc1
InChIInChI=1S/C20H27NO2/c1-15(2)14-23-19-10-8-18(9-11-19)21-12-13-22-20-16(3)6-5-7-17(20)4/h5-11,15,21H,12-14H2,1-4H3
InChIKeyFDVNYMCCJXPBHI-UHFFFAOYSA-N
XLogP4.83
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N,N'-bis[4-(2-methylpropoxy)phenyl]ethane-1,2-diamine
CID 54808031
4-bromo-N-[2-(2,6-dimethylphenoxy)ethyl]aniline
CID 63506215
N-[2-[4-(2-methylbutan-2-yl)phenoxy]ethyl]-4-(2-methylpropoxy)aniline
CID 54799086
N-[2-(2-butan-2-ylphenoxy)ethyl]-4-(2-methylpropoxy)aniline
CID 54799143
3-methyl-N-[4-(2-methylpropoxy)phenyl]-2-propoxybenzamide
CID 143166385
4-(2-methylpropoxy)-N-(2-methylpropyl)aniline
CID 83946363
2-(2,6-dimethylphenoxy)-N-[4-(2-methylpropoxy)phenyl]propanamide
CID 4958565
4-methyl-N-[2-(4-methylphenoxy)ethyl]aniline
CID 4072797
N-(2-methoxyethyl)-3-(2-methylpropoxy)aniline
CID 83961358
1-N-[4-(2-methylpropoxy)phenyl]butane-1,2-diamine
CID 83946331
N-[2-(3,5-dimethylphenoxy)ethyl]-4-(3-methylbutoxy)aniline
CID 54799350
2-(2,6-dimethylphenoxy)ethylhydrazine
CID 82125287

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-dimethylphenoxy)ethyl]-4-(2-methylpropoxy)aniline?
The IUPAC name of N-[2-(2,6-dimethylphenoxy)ethyl]-4-(2-methylpropoxy)aniline (CID 54799152) is N-[2-(2,6-dimethylphenoxy)ethyl]-4-(2-methylpropoxy)aniline.
What is the SMILES notation for N-[2-(2,6-dimethylphenoxy)ethyl]-4-(2-methylpropoxy)aniline?
The canonical SMILES for N-[2-(2,6-dimethylphenoxy)ethyl]-4-(2-methylpropoxy)aniline is Cc1cccc(C)c1OCCNc1ccc(OCC(C)C)cc1.
What is the InChIKey of N-[2-(2,6-dimethylphenoxy)ethyl]-4-(2-methylpropoxy)aniline?
The InChIKey is FDVNYMCCJXPBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO2/c1-15(2)14-23-19-10-8-18(9-11-19)21-12-13-22-20-16(3)6-5-7-17(20)4/h5-11,15,21H,12-14H2,1-4H3.
What are the key properties of N-[2-(2,6-dimethylphenoxy)ethyl]-4-(2-methylpropoxy)aniline?
N-[2-(2,6-dimethylphenoxy)ethyl]-4-(2-methylpropoxy)aniline has a molecular weight of 313.44 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,6-dimethylphenoxy)ethyl]-4-(2-methylpropoxy)aniline is sourced from PubChem (CID 54799152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).