4-butoxy-N-[2-(4-tert-butylphenoxy)ethyl]aniline

C22H31NO2 — CID 54799238

IUPAC4-butoxy-N-[2-(4-tert-butylphenoxy)ethyl]aniline
SMILESCCCCOc1ccc(NCCOc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C22H31NO2/c1-5-6-16-24-21-13-9-19(10-14-21)23-15-17-25-20-11-7-18(8-12-20)22(2,3)4/h7-14,23H,5-6,15-17H2,1-4H3
InChIKeyHFSTXBRKDWVWQK-UHFFFAOYSA-N
MW341.50 g/mol
LogP5.65
Rot. Bonds9

About 4-butoxy-N-[2-(4-tert-butylphenoxy)ethyl]aniline

4-butoxy-N-[2-(4-tert-butylphenoxy)ethyl]aniline (PubChem CID 54799238) has the molecular formula C22H31NO2 and a molecular weight of 341.50 g/mol. Its IUPAC name is 4-butoxy-N-[2-(4-tert-butylphenoxy)ethyl]aniline.

Molecular Properties

Compound Name4-butoxy-N-[2-(4-tert-butylphenoxy)ethyl]aniline
PubChem CID54799238
Molecular FormulaC22H31NO2
Molecular Weight341.50 g/mol
Exact Mass341.24
IUPAC Name4-butoxy-N-[2-(4-tert-butylphenoxy)ethyl]aniline
SMILESCCCCOc1ccc(NCCOc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C22H31NO2/c1-5-6-16-24-21-13-9-19(10-14-21)23-15-17-25-20-11-7-18(8-12-20)22(2,3)4/h7-14,23H,5-6,15-17H2,1-4H3
InChIKeyHFSTXBRKDWVWQK-UHFFFAOYSA-N
XLogP5.65
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.50
LogP ≤ 55.65
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-butoxy-N-butylaniline
CID 15112153
1-N-[2-(4-tert-butylphenoxy)ethyl]-4-N,4-N-diethylbenzene-1,4-diamine
CID 54796289
4-[3-(4-tert-butylanilino)propoxy]benzoic acid
CID 14882817
1-butyl-3-[3-(4-tert-butylphenoxy)propyl]urea
CID 108882694
N-[2-(4-methylphenoxy)ethyl]-4-propoxyaniline
CID 54799087
4-methyl-N-[2-(4-propoxyphenoxy)ethyl]aniline
CID 63517332
N-(2-phenoxyethyl)-4-propoxyaniline
CID 54799062
4-butoxy-N-[2-(2-methoxyphenoxy)ethyl]aniline
CID 54799245
4-methyl-N-[2-(4-methylphenoxy)ethyl]aniline
CID 4072797
4-chloro-N-[2-(4-propoxyphenoxy)ethyl]aniline
CID 63517333
N'-tert-butyl-N-(4-hexoxyphenyl)ethane-1,2-diamine
CID 54806949
4-bromo-N-[2-(4-butylphenoxy)ethyl]aniline
CID 115493403

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[2-(4-tert-butylphenoxy)ethyl]aniline?
The IUPAC name of 4-butoxy-N-[2-(4-tert-butylphenoxy)ethyl]aniline (CID 54799238) is 4-butoxy-N-[2-(4-tert-butylphenoxy)ethyl]aniline.
What is the SMILES notation for 4-butoxy-N-[2-(4-tert-butylphenoxy)ethyl]aniline?
The canonical SMILES for 4-butoxy-N-[2-(4-tert-butylphenoxy)ethyl]aniline is CCCCOc1ccc(NCCOc2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 4-butoxy-N-[2-(4-tert-butylphenoxy)ethyl]aniline?
The InChIKey is HFSTXBRKDWVWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO2/c1-5-6-16-24-21-13-9-19(10-14-21)23-15-17-25-20-11-7-18(8-12-20)22(2,3)4/h7-14,23H,5-6,15-17H2,1-4H3.
What are the key properties of 4-butoxy-N-[2-(4-tert-butylphenoxy)ethyl]aniline?
4-butoxy-N-[2-(4-tert-butylphenoxy)ethyl]aniline has a molecular weight of 341.50 g/mol, XLogP of 5.65, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-[2-(4-tert-butylphenoxy)ethyl]aniline is sourced from PubChem (CID 54799238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).