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

C21H29NO2 — CID 54800506

IUPACN-[2-(2,5-dimethylphenoxy)ethyl]-3-(3-methylbutoxy)aniline
SMILESCc1ccc(C)c(OCCNc2cccc(OCCC(C)C)c2)c1
InChIInChI=1S/C21H29NO2/c1-16(2)10-12-23-20-7-5-6-19(15-20)22-11-13-24-21-14-17(3)8-9-18(21)4/h5-9,14-16,22H,10-13H2,1-4H3
InChIKeyPPKJEVUZFHEWSB-UHFFFAOYSA-N
MW327.47 g/mol
LogP5.22
Rot. Bonds9

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

N-[2-(2,5-dimethylphenoxy)ethyl]-3-(3-methylbutoxy)aniline (PubChem CID 54800506) has the molecular formula C21H29NO2 and a molecular weight of 327.47 g/mol. Its IUPAC name is N-[2-(2,5-dimethylphenoxy)ethyl]-3-(3-methylbutoxy)aniline.

Molecular Properties

Compound NameN-[2-(2,5-dimethylphenoxy)ethyl]-3-(3-methylbutoxy)aniline
PubChem CID54800506
Molecular FormulaC21H29NO2
Molecular Weight327.47 g/mol
Exact Mass327.22
IUPAC NameN-[2-(2,5-dimethylphenoxy)ethyl]-3-(3-methylbutoxy)aniline
SMILESCc1ccc(C)c(OCCNc2cccc(OCCC(C)C)c2)c1
InChIInChI=1S/C21H29NO2/c1-16(2)10-12-23-20-7-5-6-19(15-20)22-11-13-24-21-14-17(3)8-9-18(21)4/h5-9,14-16,22H,10-13H2,1-4H3
InChIKeyPPKJEVUZFHEWSB-UHFFFAOYSA-N
XLogP5.22
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.47
LogP ≤ 55.22
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

N-[2-(2,5-dimethylphenoxy)ethyl]-3-(2-phenylethoxy)aniline
CID 54802531
3-butan-2-yloxy-N-[2-(2,5-dimethylphenoxy)ethyl]aniline
CID 54802671
3-(3-methylbutoxy)-N-[2-(2-propan-2-ylphenoxy)ethyl]aniline
CID 54800519
N-hexyl-3-(3-methylbutoxy)aniline
CID 54800922
3-(3-methylbutoxy)-N-[2-(2-methylphenoxy)propyl]aniline
CID 54800540
N-[2-(3-methylphenoxy)ethyl]-3-propan-2-yloxyaniline
CID 54802915
N-(4-chlorophenyl)-N'-[3-(3-methylbutoxy)phenyl]ethane-1,2-diamine
CID 54805537
3-(3-methylbutoxy)-N-(2-phenylethyl)aniline
CID 54800482
3-butoxy-N-[2-(2-methylphenoxy)ethyl]aniline
CID 54800729
N'-[3-(3-methylbutoxy)phenyl]-N-(4-propan-2-yloxyphenyl)ethane-1,2-diamine
CID 54808037
N-[2-(4-methylphenoxy)ethyl]-3-(2-phenoxyethoxy)aniline
CID 54800838
N-[(4-fluorophenyl)methyl]-3-(3-methylbutoxy)aniline
CID 54800545

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,5-dimethylphenoxy)ethyl]-3-(3-methylbutoxy)aniline?
The IUPAC name of N-[2-(2,5-dimethylphenoxy)ethyl]-3-(3-methylbutoxy)aniline (CID 54800506) is N-[2-(2,5-dimethylphenoxy)ethyl]-3-(3-methylbutoxy)aniline.
What is the SMILES notation for N-[2-(2,5-dimethylphenoxy)ethyl]-3-(3-methylbutoxy)aniline?
The canonical SMILES for N-[2-(2,5-dimethylphenoxy)ethyl]-3-(3-methylbutoxy)aniline is Cc1ccc(C)c(OCCNc2cccc(OCCC(C)C)c2)c1.
What is the InChIKey of N-[2-(2,5-dimethylphenoxy)ethyl]-3-(3-methylbutoxy)aniline?
The InChIKey is PPKJEVUZFHEWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO2/c1-16(2)10-12-23-20-7-5-6-19(15-20)22-11-13-24-21-14-17(3)8-9-18(21)4/h5-9,14-16,22H,10-13H2,1-4H3.
What are the key properties of N-[2-(2,5-dimethylphenoxy)ethyl]-3-(3-methylbutoxy)aniline?
N-[2-(2,5-dimethylphenoxy)ethyl]-3-(3-methylbutoxy)aniline has a molecular weight of 327.47 g/mol, XLogP of 5.22, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,5-dimethylphenoxy)ethyl]-3-(3-methylbutoxy)aniline is sourced from PubChem (CID 54800506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).