3-butan-2-yloxy-N-[2-(2,5-dimethylphenoxy)ethyl]aniline

C20H27NO2 — CID 54802671

IUPAC3-butan-2-yloxy-N-[2-(2,5-dimethylphenoxy)ethyl]aniline
SMILESCCC(C)Oc1cccc(NCCOc2cc(C)ccc2C)c1
InChIInChI=1S/C20H27NO2/c1-5-17(4)23-19-8-6-7-18(14-19)21-11-12-22-20-13-15(2)9-10-16(20)3/h6-10,13-14,17,21H,5,11-12H2,1-4H3
InChIKeyCXTTUSOIKCGIFF-UHFFFAOYSA-N
MW313.44 g/mol
LogP4.97
Rot. Bonds8

About 3-butan-2-yloxy-N-[2-(2,5-dimethylphenoxy)ethyl]aniline

3-butan-2-yloxy-N-[2-(2,5-dimethylphenoxy)ethyl]aniline (PubChem CID 54802671) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is 3-butan-2-yloxy-N-[2-(2,5-dimethylphenoxy)ethyl]aniline.

Molecular Properties

Compound Name3-butan-2-yloxy-N-[2-(2,5-dimethylphenoxy)ethyl]aniline
PubChem CID54802671
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC Name3-butan-2-yloxy-N-[2-(2,5-dimethylphenoxy)ethyl]aniline
SMILESCCC(C)Oc1cccc(NCCOc2cc(C)ccc2C)c1
InChIInChI=1S/C20H27NO2/c1-5-17(4)23-19-8-6-7-18(14-19)21-11-12-22-20-13-15(2)9-10-16(20)3/h6-10,13-14,17,21H,5,11-12H2,1-4H3
InChIKeyCXTTUSOIKCGIFF-UHFFFAOYSA-N
XLogP4.97
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 ≤ 54.97
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-butan-2-yloxy-N-[2-(4-methylphenoxy)ethyl]aniline
CID 54802754
N-[2-(2,5-dimethylphenoxy)ethyl]-3-(3-methylbutoxy)aniline
CID 54800506
N-[2-(2,5-dimethylphenoxy)ethyl]-3-(2-phenylethoxy)aniline
CID 54802531
2-(3-butan-2-yloxyanilino)ethanol
CID 62328235
N-[2-(3-methylphenoxy)ethyl]-3-propan-2-yloxyaniline
CID 54802915
3-butan-2-yloxy-N-[2-(2-methylphenyl)ethyl]aniline
CID 54803067
3-butan-2-yloxy-N-(3,3,3-trifluoropropyl)aniline
CID 64554822
3-butan-2-yloxy-N-(3-phenylpropyl)aniline
CID 54802732
ethyl 3-(3-butan-2-yloxyanilino)propanoate
CID 62327020
2-butan-2-yloxy-1,4-dimethylbenzene
CID 20737129
N-[2-(3-butan-2-yloxyanilino)ethyl]acetamide
CID 107529384
3-butoxy-N-[2-(2-methylphenoxy)ethyl]aniline
CID 54800729

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yloxy-N-[2-(2,5-dimethylphenoxy)ethyl]aniline?
The IUPAC name of 3-butan-2-yloxy-N-[2-(2,5-dimethylphenoxy)ethyl]aniline (CID 54802671) is 3-butan-2-yloxy-N-[2-(2,5-dimethylphenoxy)ethyl]aniline.
What is the SMILES notation for 3-butan-2-yloxy-N-[2-(2,5-dimethylphenoxy)ethyl]aniline?
The canonical SMILES for 3-butan-2-yloxy-N-[2-(2,5-dimethylphenoxy)ethyl]aniline is CCC(C)Oc1cccc(NCCOc2cc(C)ccc2C)c1.
What is the InChIKey of 3-butan-2-yloxy-N-[2-(2,5-dimethylphenoxy)ethyl]aniline?
The InChIKey is CXTTUSOIKCGIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO2/c1-5-17(4)23-19-8-6-7-18(14-19)21-11-12-22-20-13-15(2)9-10-16(20)3/h6-10,13-14,17,21H,5,11-12H2,1-4H3.
What are the key properties of 3-butan-2-yloxy-N-[2-(2,5-dimethylphenoxy)ethyl]aniline?
3-butan-2-yloxy-N-[2-(2,5-dimethylphenoxy)ethyl]aniline has a molecular weight of 313.44 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yloxy-N-[2-(2,5-dimethylphenoxy)ethyl]aniline is sourced from PubChem (CID 54802671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).