4-butan-2-yloxy-N-[2-(4-tert-butylphenoxy)propyl]aniline

C23H33NO2 — CID 54802739

IUPAC4-butan-2-yloxy-N-[2-(4-tert-butylphenoxy)propyl]aniline
SMILESCCC(C)Oc1ccc(NCC(C)Oc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C23H33NO2/c1-7-17(2)25-22-14-10-20(11-15-22)24-16-18(3)26-21-12-8-19(9-13-21)23(4,5)6/h8-15,17-18,24H,7,16H2,1-6H3
InChIKeyHOERYSDSZUTILP-UHFFFAOYSA-N
MW355.52 g/mol
LogP6.04
Rot. Bonds8

About 4-butan-2-yloxy-N-[2-(4-tert-butylphenoxy)propyl]aniline

4-butan-2-yloxy-N-[2-(4-tert-butylphenoxy)propyl]aniline (PubChem CID 54802739) has the molecular formula C23H33NO2 and a molecular weight of 355.52 g/mol. Its IUPAC name is 4-butan-2-yloxy-N-[2-(4-tert-butylphenoxy)propyl]aniline.

Molecular Properties

Compound Name4-butan-2-yloxy-N-[2-(4-tert-butylphenoxy)propyl]aniline
PubChem CID54802739
Molecular FormulaC23H33NO2
Molecular Weight355.52 g/mol
Exact Mass355.25
IUPAC Name4-butan-2-yloxy-N-[2-(4-tert-butylphenoxy)propyl]aniline
SMILESCCC(C)Oc1ccc(NCC(C)Oc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C23H33NO2/c1-7-17(2)25-22-14-10-20(11-15-22)24-16-18(3)26-21-12-8-19(9-13-21)23(4,5)6/h8-15,17-18,24H,7,16H2,1-6H3
InChIKeyHOERYSDSZUTILP-UHFFFAOYSA-N
XLogP6.04
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.52
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-tert-butylphenoxy)propyl]-4-ethoxyaniline
CID 54796469
3-(4-butan-2-yloxyanilino)propane-1,2-diol
CID 168593444
4-butan-2-yloxy-N-methylaniline
CID 54803415
N-[2-(4-tert-butylphenoxy)propyl]-2-methylpropan-1-amine
CID 63496080
(4-butan-2-yloxyphenyl)hydrazine
CID 83814217
N-[2-(4-tert-butylphenoxy)propyl]pentan-1-amine
CID 63505573
4-ethoxy-N-[2-(4-ethylphenoxy)propyl]aniline
CID 54796515
2-(4-tert-butylphenoxy)-N-ethylpentan-3-amine
CID 55193637
N-[(4-butan-2-yloxyphenyl)methyl]-4-chloroaniline
CID 54796354
4-butan-2-yloxy-N-(cyclohexylmethyl)aniline
CID 54802779
2-(4-butan-2-yloxyanilino)-N-ethylacetamide
CID 54830292
N-[2-(4-methylphenoxy)propyl]-4-propoxyaniline
CID 54799010

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yloxy-N-[2-(4-tert-butylphenoxy)propyl]aniline?
The IUPAC name of 4-butan-2-yloxy-N-[2-(4-tert-butylphenoxy)propyl]aniline (CID 54802739) is 4-butan-2-yloxy-N-[2-(4-tert-butylphenoxy)propyl]aniline.
What is the SMILES notation for 4-butan-2-yloxy-N-[2-(4-tert-butylphenoxy)propyl]aniline?
The canonical SMILES for 4-butan-2-yloxy-N-[2-(4-tert-butylphenoxy)propyl]aniline is CCC(C)Oc1ccc(NCC(C)Oc2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 4-butan-2-yloxy-N-[2-(4-tert-butylphenoxy)propyl]aniline?
The InChIKey is HOERYSDSZUTILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO2/c1-7-17(2)25-22-14-10-20(11-15-22)24-16-18(3)26-21-12-8-19(9-13-21)23(4,5)6/h8-15,17-18,24H,7,16H2,1-6H3.
What are the key properties of 4-butan-2-yloxy-N-[2-(4-tert-butylphenoxy)propyl]aniline?
4-butan-2-yloxy-N-[2-(4-tert-butylphenoxy)propyl]aniline has a molecular weight of 355.52 g/mol, XLogP of 6.04, 8 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-(4-tert-butylphenoxy)propyl]aniline is sourced from PubChem (CID 54802739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).