3-(3-methylbutoxy)-N-[2-(2-propan-2-ylphenoxy)ethyl]aniline

C22H31NO2 — CID 54800519

IUPAC3-(3-methylbutoxy)-N-[2-(2-propan-2-ylphenoxy)ethyl]aniline
SMILESCC(C)CCOc1cccc(NCCOc2ccccc2C(C)C)c1
InChIInChI=1S/C22H31NO2/c1-17(2)12-14-24-20-9-7-8-19(16-20)23-13-15-25-22-11-6-5-10-21(22)18(3)4/h5-11,16-18,23H,12-15H2,1-4H3
InChIKeyIQVXOLMJDOHVHN-UHFFFAOYSA-N
MW341.49 g/mol
LogP5.73
Rot. Bonds10

About 3-(3-methylbutoxy)-N-[2-(2-propan-2-ylphenoxy)ethyl]aniline

3-(3-methylbutoxy)-N-[2-(2-propan-2-ylphenoxy)ethyl]aniline (PubChem CID 54800519) has the molecular formula C22H31NO2 and a molecular weight of 341.49 g/mol. Its IUPAC name is 3-(3-methylbutoxy)-N-[2-(2-propan-2-ylphenoxy)ethyl]aniline.

Molecular Properties

Compound Name3-(3-methylbutoxy)-N-[2-(2-propan-2-ylphenoxy)ethyl]aniline
PubChem CID54800519
Molecular FormulaC22H31NO2
Molecular Weight341.49 g/mol
Exact Mass341.24
IUPAC Name3-(3-methylbutoxy)-N-[2-(2-propan-2-ylphenoxy)ethyl]aniline
SMILESCC(C)CCOc1cccc(NCCOc2ccccc2C(C)C)c1
InChIInChI=1S/C22H31NO2/c1-17(2)12-14-24-20-9-7-8-19(16-20)23-13-15-25-22-11-6-5-10-21(22)18(3)4/h5-11,16-18,23H,12-15H2,1-4H3
InChIKeyIQVXOLMJDOHVHN-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 ≤ 500341.49
LogP ≤ 55.73
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

3-(2-ethoxyethoxy)-N-[2-(2-propan-2-ylphenoxy)ethyl]aniline
CID 54801785
N-[2-(2,5-dimethylphenoxy)ethyl]-3-(3-methylbutoxy)aniline
CID 54800506
N-[2-(2-propan-2-ylphenoxy)ethyl]aniline
CID 54796175
3-(3-methylbutoxy)-N-(2-phenylethyl)aniline
CID 54800482
N-(4-chlorophenyl)-N'-[3-(3-methylbutoxy)phenyl]ethane-1,2-diamine
CID 54805537
N-hexyl-3-(3-methylbutoxy)aniline
CID 54800922
N'-[3-(3-methylbutoxy)phenyl]-N-(4-propan-2-yloxyphenyl)ethane-1,2-diamine
CID 54808037
N'-(2-chlorophenyl)-N-[3-(3-methylbutoxy)phenyl]ethane-1,2-diamine
CID 54806534
3-(3-methylbutoxy)-N-[[2-(2-phenoxyethoxy)phenyl]methyl]aniline
CID 54800929
N-[2-(azepan-1-yl)ethyl]-3-(3-methylbutoxy)aniline
CID 54806873
N-[3-(3-methylbutoxy)phenyl]-N'-(1-phenylpropyl)ethane-1,2-diamine
CID 54808232
N-[(4-fluorophenyl)methyl]-3-(3-methylbutoxy)aniline
CID 54800545

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbutoxy)-N-[2-(2-propan-2-ylphenoxy)ethyl]aniline?
The IUPAC name of 3-(3-methylbutoxy)-N-[2-(2-propan-2-ylphenoxy)ethyl]aniline (CID 54800519) is 3-(3-methylbutoxy)-N-[2-(2-propan-2-ylphenoxy)ethyl]aniline.
What is the SMILES notation for 3-(3-methylbutoxy)-N-[2-(2-propan-2-ylphenoxy)ethyl]aniline?
The canonical SMILES for 3-(3-methylbutoxy)-N-[2-(2-propan-2-ylphenoxy)ethyl]aniline is CC(C)CCOc1cccc(NCCOc2ccccc2C(C)C)c1.
What is the InChIKey of 3-(3-methylbutoxy)-N-[2-(2-propan-2-ylphenoxy)ethyl]aniline?
The InChIKey is IQVXOLMJDOHVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO2/c1-17(2)12-14-24-20-9-7-8-19(16-20)23-13-15-25-22-11-6-5-10-21(22)18(3)4/h5-11,16-18,23H,12-15H2,1-4H3.
What are the key properties of 3-(3-methylbutoxy)-N-[2-(2-propan-2-ylphenoxy)ethyl]aniline?
3-(3-methylbutoxy)-N-[2-(2-propan-2-ylphenoxy)ethyl]aniline has a molecular weight of 341.49 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 3-(3-methylbutoxy)-N-[2-(2-propan-2-ylphenoxy)ethyl]aniline is sourced from PubChem (CID 54800519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).