N-[2-(2-butan-2-ylphenoxy)ethyl]-4-(2-methylpropoxy)aniline

C22H31NO2 — CID 54799143

IUPACN-[2-(2-butan-2-ylphenoxy)ethyl]-4-(2-methylpropoxy)aniline
SMILESCCC(C)c1ccccc1OCCNc1ccc(OCC(C)C)cc1
InChIInChI=1S/C22H31NO2/c1-5-18(4)21-8-6-7-9-22(21)24-15-14-23-19-10-12-20(13-11-19)25-16-17(2)3/h6-13,17-18,23H,5,14-16H2,1-4H3
InChIKeyIDXJFRNBFDIJGZ-UHFFFAOYSA-N
MW341.50 g/mol
LogP5.73
Rot. Bonds10

About N-[2-(2-butan-2-ylphenoxy)ethyl]-4-(2-methylpropoxy)aniline

N-[2-(2-butan-2-ylphenoxy)ethyl]-4-(2-methylpropoxy)aniline (PubChem CID 54799143) has the molecular formula C22H31NO2 and a molecular weight of 341.50 g/mol. Its IUPAC name is N-[2-(2-butan-2-ylphenoxy)ethyl]-4-(2-methylpropoxy)aniline.

Molecular Properties

Compound NameN-[2-(2-butan-2-ylphenoxy)ethyl]-4-(2-methylpropoxy)aniline
PubChem CID54799143
Molecular FormulaC22H31NO2
Molecular Weight341.50 g/mol
Exact Mass341.24
IUPAC NameN-[2-(2-butan-2-ylphenoxy)ethyl]-4-(2-methylpropoxy)aniline
SMILESCCC(C)c1ccccc1OCCNc1ccc(OCC(C)C)cc1
InChIInChI=1S/C22H31NO2/c1-5-18(4)21-8-6-7-9-22(21)24-15-14-23-19-10-12-20(13-11-19)25-16-17(2)3/h6-13,17-18,23H,5,14-16H2,1-4H3
InChIKeyIDXJFRNBFDIJGZ-UHFFFAOYSA-N
XLogP5.73
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.50
LogP ≤ 55.73
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

4-butan-2-yloxy-N-[2-(2-butan-2-ylphenoxy)ethyl]aniline
CID 54802814
N-[2-(2-butan-2-ylphenoxy)ethyl]-4-(oxolan-2-ylmethoxy)aniline
CID 54799685
N-[2-(2-butan-2-ylphenoxy)ethyl]-3-chloro-4-methylaniline
CID 54797632
N-[2-(2-butan-2-ylphenoxy)ethyl]-2-butoxyaniline
CID 54801693
N-[2-(2-butan-2-ylphenoxy)ethyl]-2-ethoxyaniline
CID 54798092
N,N'-bis[4-(2-methylpropoxy)phenyl]ethane-1,2-diamine
CID 54808031
N-[2-(2-propan-2-ylphenoxy)ethyl]aniline
CID 54796175
N-[2-(2,6-dimethylphenoxy)ethyl]-4-(2-methylpropoxy)aniline
CID 54799152
N-[3-[2-[(2R)-butan-2-yl]phenoxy]propyl]butan-1-amine
CID 2299738
N-[3-(2-butan-2-ylphenoxy)propyl]butan-1-amine
CID 2923717
N-[2-[4-(2-methylbutan-2-yl)phenoxy]ethyl]-4-(2-methylpropoxy)aniline
CID 54799086
N-[2-(2-butan-2-ylphenoxy)ethyl]-2,4,5-trichloroaniline
CID 54797761

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-butan-2-ylphenoxy)ethyl]-4-(2-methylpropoxy)aniline?
The IUPAC name of N-[2-(2-butan-2-ylphenoxy)ethyl]-4-(2-methylpropoxy)aniline (CID 54799143) is N-[2-(2-butan-2-ylphenoxy)ethyl]-4-(2-methylpropoxy)aniline.
What is the SMILES notation for N-[2-(2-butan-2-ylphenoxy)ethyl]-4-(2-methylpropoxy)aniline?
The canonical SMILES for N-[2-(2-butan-2-ylphenoxy)ethyl]-4-(2-methylpropoxy)aniline is CCC(C)c1ccccc1OCCNc1ccc(OCC(C)C)cc1.
What is the InChIKey of N-[2-(2-butan-2-ylphenoxy)ethyl]-4-(2-methylpropoxy)aniline?
The InChIKey is IDXJFRNBFDIJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO2/c1-5-18(4)21-8-6-7-9-22(21)24-15-14-23-19-10-12-20(13-11-19)25-16-17(2)3/h6-13,17-18,23H,5,14-16H2,1-4H3.
What are the key properties of N-[2-(2-butan-2-ylphenoxy)ethyl]-4-(2-methylpropoxy)aniline?
N-[2-(2-butan-2-ylphenoxy)ethyl]-4-(2-methylpropoxy)aniline has a molecular weight of 341.50 g/mol, XLogP of 5.73, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-butan-2-ylphenoxy)ethyl]-4-(2-methylpropoxy)aniline is sourced from PubChem (CID 54799143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).