N-[2-(4-tert-butylphenoxy)ethyl]-2,3-dimethylaniline

C20H27NO — CID 54797775

IUPACN-[2-(4-tert-butylphenoxy)ethyl]-2,3-dimethylaniline
SMILESCc1cccc(NCCOc2ccc(C(C)(C)C)cc2)c1C
InChIInChI=1S/C20H27NO/c1-15-7-6-8-19(16(15)2)21-13-14-22-18-11-9-17(10-12-18)20(3,4)5/h6-12,21H,13-14H2,1-5H3
InChIKeyAFLSQCWFXDNVTQ-UHFFFAOYSA-N
MW297.44 g/mol
LogP5.09
Rot. Bonds5

About N-[2-(4-tert-butylphenoxy)ethyl]-2,3-dimethylaniline

N-[2-(4-tert-butylphenoxy)ethyl]-2,3-dimethylaniline (PubChem CID 54797775) has the molecular formula C20H27NO and a molecular weight of 297.44 g/mol. Its IUPAC name is N-[2-(4-tert-butylphenoxy)ethyl]-2,3-dimethylaniline.

Molecular Properties

Compound NameN-[2-(4-tert-butylphenoxy)ethyl]-2,3-dimethylaniline
PubChem CID54797775
Molecular FormulaC20H27NO
Molecular Weight297.44 g/mol
Exact Mass297.21
IUPAC NameN-[2-(4-tert-butylphenoxy)ethyl]-2,3-dimethylaniline
SMILESCc1cccc(NCCOc2ccc(C(C)(C)C)cc2)c1C
InChIInChI=1S/C20H27NO/c1-15-7-6-8-19(16(15)2)21-13-14-22-18-11-9-17(10-12-18)20(3,4)5/h6-12,21H,13-14H2,1-5H3
InChIKeyAFLSQCWFXDNVTQ-UHFFFAOYSA-N
XLogP5.09
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.44
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,3-dimethyl-N-[2-(3-methylphenoxy)ethyl]aniline
CID 54797849
2-methyl-N-[2-(4-methylphenoxy)ethyl]aniline
CID 60679505
3-chloro-N-[2-(4-methoxyphenoxy)ethyl]-2-methylaniline
CID 54797152
N-[2-(4-ethylphenoxy)ethyl]-2-methylaniline
CID 62572127
N-[2-(4-bromophenoxy)ethyl]-3-fluoro-2-methylaniline
CID 63490686
2,3-dimethyl-N-[4-(3-methylphenoxy)butyl]aniline
CID 82095907
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-(4-tert-butylphenoxy)acetate
CID 7855530
4-[2-(3-fluoro-2-methylanilino)ethoxy]benzoic acid
CID 103243616
2,6-dimethyl-N-[2-(4-methylphenoxy)ethyl]aniline
CID 54798215
N'-(2,3-dimethylphenyl)-N-(4-methoxyphenyl)ethane-1,2-diamine
CID 54805936
N-[2-(2,4-dichlorophenoxy)ethyl]-2,3-dimethylaniline
CID 54797951
4-N-(2,3-dimethylphenyl)-2-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-2,4-diamine
CID 112899539

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-tert-butylphenoxy)ethyl]-2,3-dimethylaniline?
The IUPAC name of N-[2-(4-tert-butylphenoxy)ethyl]-2,3-dimethylaniline (CID 54797775) is N-[2-(4-tert-butylphenoxy)ethyl]-2,3-dimethylaniline.
What is the SMILES notation for N-[2-(4-tert-butylphenoxy)ethyl]-2,3-dimethylaniline?
The canonical SMILES for N-[2-(4-tert-butylphenoxy)ethyl]-2,3-dimethylaniline is Cc1cccc(NCCOc2ccc(C(C)(C)C)cc2)c1C.
What is the InChIKey of N-[2-(4-tert-butylphenoxy)ethyl]-2,3-dimethylaniline?
The InChIKey is AFLSQCWFXDNVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO/c1-15-7-6-8-19(16(15)2)21-13-14-22-18-11-9-17(10-12-18)20(3,4)5/h6-12,21H,13-14H2,1-5H3.
What are the key properties of N-[2-(4-tert-butylphenoxy)ethyl]-2,3-dimethylaniline?
N-[2-(4-tert-butylphenoxy)ethyl]-2,3-dimethylaniline has a molecular weight of 297.44 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-tert-butylphenoxy)ethyl]-2,3-dimethylaniline is sourced from PubChem (CID 54797775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).