4-(4-methoxybutoxy)-2,5-dimethylaniline

C13H21NO2 — CID 104646777

IUPAC4-(4-methoxybutoxy)-2,5-dimethylaniline
SMILESCOCCCCOc1cc(C)c(N)cc1C
InChIInChI=1S/C13H21NO2/c1-10-9-13(11(2)8-12(10)14)16-7-5-4-6-15-3/h8-9H,4-7,14H2,1-3H3
InChIKeyXQLGHKJUEUEVBP-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.69
Rot. Bonds6

About 4-(4-methoxybutoxy)-2,5-dimethylaniline

4-(4-methoxybutoxy)-2,5-dimethylaniline (PubChem CID 104646777) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 4-(4-methoxybutoxy)-2,5-dimethylaniline.

Molecular Properties

Compound Name4-(4-methoxybutoxy)-2,5-dimethylaniline
PubChem CID104646777
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name4-(4-methoxybutoxy)-2,5-dimethylaniline
SMILESCOCCCCOc1cc(C)c(N)cc1C
InChIInChI=1S/C13H21NO2/c1-10-9-13(11(2)8-12(10)14)16-7-5-4-6-15-3/h8-9H,4-7,14H2,1-3H3
InChIKeyXQLGHKJUEUEVBP-UHFFFAOYSA-N
XLogP2.69
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(methoxymethoxy)-2,5-dimethylaniline
CID 65365298
5-bromo-4-[3-(2-methoxyethoxy)propoxy]-2-methylaniline
CID 114048423
4-(3-methoxypropoxy)-3-methylaniline
CID 26190033
1,4-diheptoxy-2,5-dimethylbenzene
CID 59184182
2-(3-methoxypropoxy)-4-methylaniline
CID 26189547
1,4-dibutoxy-2,5-dimethylbenzene
CID 20612934
1-(3-bromopropoxy)-2,4,5-trimethylbenzene
CID 82089154
1-[4-(4-methoxybutoxy)-3-methylphenyl]ethanamine
CID 113436823
4-(3-methoxypropoxy)-2,5-dimethylbenzenesulfonyl chloride
CID 60925970
4-[(E)-3-chloroprop-2-enoxy]-2,5-dimethylaniline
CID 107899493
5-fluoro-2-(4-methoxybutoxy)aniline
CID 104646776
4-butoxy-2-chloro-5-methylaniline
CID 115555294

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxybutoxy)-2,5-dimethylaniline?
The IUPAC name of 4-(4-methoxybutoxy)-2,5-dimethylaniline (CID 104646777) is 4-(4-methoxybutoxy)-2,5-dimethylaniline.
What is the SMILES notation for 4-(4-methoxybutoxy)-2,5-dimethylaniline?
The canonical SMILES for 4-(4-methoxybutoxy)-2,5-dimethylaniline is COCCCCOc1cc(C)c(N)cc1C.
What is the InChIKey of 4-(4-methoxybutoxy)-2,5-dimethylaniline?
The InChIKey is XQLGHKJUEUEVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-10-9-13(11(2)8-12(10)14)16-7-5-4-6-15-3/h8-9H,4-7,14H2,1-3H3.
What are the key properties of 4-(4-methoxybutoxy)-2,5-dimethylaniline?
4-(4-methoxybutoxy)-2,5-dimethylaniline has a molecular weight of 223.32 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxybutoxy)-2,5-dimethylaniline is sourced from PubChem (CID 104646777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).