N-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]-4-ethoxyaniline

C23H33NO2 — CID 54855614

IUPACN-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]-4-ethoxyaniline
SMILESCCOc1ccc(NCC(C)(C)CCCOc2cc(C)ccc2C)cc1
InChIInChI=1S/C23H33NO2/c1-6-25-21-12-10-20(11-13-21)24-17-23(4,5)14-7-15-26-22-16-18(2)8-9-19(22)3/h8-13,16,24H,6-7,14-15,17H2,1-5H3
InChIKeyOGXRLKPFPJDAHT-UHFFFAOYSA-N
MW355.52 g/mol
LogP6.00
Rot. Bonds10

About N-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]-4-ethoxyaniline

N-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]-4-ethoxyaniline (PubChem CID 54855614) has the molecular formula C23H33NO2 and a molecular weight of 355.52 g/mol. Its IUPAC name is N-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]-4-ethoxyaniline.

Molecular Properties

Compound NameN-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]-4-ethoxyaniline
PubChem CID54855614
Molecular FormulaC23H33NO2
Molecular Weight355.52 g/mol
Exact Mass355.25
IUPAC NameN-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]-4-ethoxyaniline
SMILESCCOc1ccc(NCC(C)(C)CCCOc2cc(C)ccc2C)cc1
InChIInChI=1S/C23H33NO2/c1-6-25-21-12-10-20(11-13-21)24-17-23(4,5)14-7-15-26-22-16-18(2)8-9-19(22)3/h8-13,16,24H,6-7,14-15,17H2,1-5H3
InChIKeyOGXRLKPFPJDAHT-UHFFFAOYSA-N
XLogP6.00
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.52
LogP ≤ 56.00
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-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]aniline
CID 54855693
3-chloro-N-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]-4-methoxyaniline
CID 54855580
2-butoxy-N-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]aniline
CID 54855832
N-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]hexadecan-1-amine
CID 54855433
5-(2,5-dimethylphenoxy)-2,2-dimethylpentan-1-amine
CID 54855402
2-[5-(4-methoxyphenyl)-4,4-dimethylpentoxy]-1,4-dimethylbenzene
CID 178183376
N-[(2-chlorophenyl)methyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentan-1-amine
CID 54855583
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-(4-prop-2-enoxyphenyl)pentanamide
CID 54783933
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-(4-methylphenyl)pentanamide
CID 54783593
3-(2,5-dimethylphenoxy)-N-methylpropan-1-amine
CID 23010535
N-[2-(2,5-dimethylphenoxy)ethyl]-4-(2-phenylethoxy)aniline
CID 54800205
2-(5,5-dimethoxy-4,4-dimethylpentoxy)-1,4-dimethylbenzene
CID 69082461

Frequently Asked Questions

What is the IUPAC name of N-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]-4-ethoxyaniline?
The IUPAC name of N-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]-4-ethoxyaniline (CID 54855614) is N-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]-4-ethoxyaniline.
What is the SMILES notation for N-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]-4-ethoxyaniline?
The canonical SMILES for N-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]-4-ethoxyaniline is CCOc1ccc(NCC(C)(C)CCCOc2cc(C)ccc2C)cc1.
What is the InChIKey of N-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]-4-ethoxyaniline?
The InChIKey is OGXRLKPFPJDAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO2/c1-6-25-21-12-10-20(11-13-21)24-17-23(4,5)14-7-15-26-22-16-18(2)8-9-19(22)3/h8-13,16,24H,6-7,14-15,17H2,1-5H3.
What are the key properties of N-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]-4-ethoxyaniline?
N-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]-4-ethoxyaniline has a molecular weight of 355.52 g/mol, XLogP of 6.00, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]-4-ethoxyaniline is sourced from PubChem (CID 54855614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).