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

C22H31NO2 — CID 54802814

IUPAC4-butan-2-yloxy-N-[2-(2-butan-2-ylphenoxy)ethyl]aniline
SMILESCCC(C)Oc1ccc(NCCOc2ccccc2C(C)CC)cc1
InChIInChI=1S/C22H31NO2/c1-5-17(3)21-9-7-8-10-22(21)24-16-15-23-19-11-13-20(14-12-19)25-18(4)6-2/h7-14,17-18,23H,5-6,15-16H2,1-4H3
InChIKeyAUKPKCWTKPJQNZ-UHFFFAOYSA-N
MW341.50 g/mol
LogP5.87
Rot. Bonds10

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

4-butan-2-yloxy-N-[2-(2-butan-2-ylphenoxy)ethyl]aniline (PubChem CID 54802814) has the molecular formula C22H31NO2 and a molecular weight of 341.50 g/mol. Its IUPAC name is 4-butan-2-yloxy-N-[2-(2-butan-2-ylphenoxy)ethyl]aniline.

Molecular Properties

Compound Name4-butan-2-yloxy-N-[2-(2-butan-2-ylphenoxy)ethyl]aniline
PubChem CID54802814
Molecular FormulaC22H31NO2
Molecular Weight341.50 g/mol
Exact Mass341.24
IUPAC Name4-butan-2-yloxy-N-[2-(2-butan-2-ylphenoxy)ethyl]aniline
SMILESCCC(C)Oc1ccc(NCCOc2ccccc2C(C)CC)cc1
InChIInChI=1S/C22H31NO2/c1-5-17(3)21-9-7-8-10-22(21)24-16-15-23-19-11-13-20(14-12-19)25-18(4)6-2/h7-14,17-18,23H,5-6,15-16H2,1-4H3
InChIKeyAUKPKCWTKPJQNZ-UHFFFAOYSA-N
XLogP5.87
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 ≤ 55.87
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-[2-(2-butan-2-ylphenoxy)ethyl]-4-(2-methylpropoxy)aniline
CID 54799143
N-[2-(2-butan-2-ylphenoxy)ethyl]-3-chloro-4-methylaniline
CID 54797632
N-[2-(2-butan-2-ylphenoxy)ethyl]-4-(oxolan-2-ylmethoxy)aniline
CID 54799685
N-[2-(2-butan-2-ylphenoxy)ethyl]-2-butoxyaniline
CID 54801693
N-[2-(2-butan-2-ylphenoxy)ethyl]-2-ethoxyaniline
CID 54798092
N-[2-(2-butan-2-ylphenoxy)ethyl]-2,3-dichloroaniline
CID 54797877
N-[2-(2-propan-2-ylphenoxy)ethyl]aniline
CID 54796175
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-(2-butan-2-ylphenoxy)ethyl]-2,4,5-trichloroaniline
CID 54797761
2-(2-butan-2-ylphenoxy)-N-(4-propan-2-yloxyphenyl)acetamide
CID 17340192
N-[3-(2-butan-2-ylphenoxy)propyl]-3-methoxypropan-1-amine
CID 2923118

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yloxy-N-[2-(2-butan-2-ylphenoxy)ethyl]aniline?
The IUPAC name of 4-butan-2-yloxy-N-[2-(2-butan-2-ylphenoxy)ethyl]aniline (CID 54802814) is 4-butan-2-yloxy-N-[2-(2-butan-2-ylphenoxy)ethyl]aniline.
What is the SMILES notation for 4-butan-2-yloxy-N-[2-(2-butan-2-ylphenoxy)ethyl]aniline?
The canonical SMILES for 4-butan-2-yloxy-N-[2-(2-butan-2-ylphenoxy)ethyl]aniline is CCC(C)Oc1ccc(NCCOc2ccccc2C(C)CC)cc1.
What is the InChIKey of 4-butan-2-yloxy-N-[2-(2-butan-2-ylphenoxy)ethyl]aniline?
The InChIKey is AUKPKCWTKPJQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO2/c1-5-17(3)21-9-7-8-10-22(21)24-16-15-23-19-11-13-20(14-12-19)25-18(4)6-2/h7-14,17-18,23H,5-6,15-16H2,1-4H3.
What are the key properties of 4-butan-2-yloxy-N-[2-(2-butan-2-ylphenoxy)ethyl]aniline?
4-butan-2-yloxy-N-[2-(2-butan-2-ylphenoxy)ethyl]aniline has a molecular weight of 341.50 g/mol, XLogP of 5.87, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yloxy-N-[2-(2-butan-2-ylphenoxy)ethyl]aniline is sourced from PubChem (CID 54802814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).