3-[4-(2,4-dimethylphenoxy)butoxy]-2-methylaniline

C19H25NO2 — CID 82097265

IUPAC3-[4-(2,4-dimethylphenoxy)butoxy]-2-methylaniline
SMILESCc1ccc(OCCCCOc2cccc(N)c2C)c(C)c1
InChIInChI=1S/C19H25NO2/c1-14-9-10-18(15(2)13-14)21-11-4-5-12-22-19-8-6-7-17(20)16(19)3/h6-10,13H,4-5,11-12,20H2,1-3H3
InChIKeySUKDLNJMLDTZDK-UHFFFAOYSA-N
MW299.41 g/mol
LogP4.43
Rot. Bonds7

About 3-[4-(2,4-dimethylphenoxy)butoxy]-2-methylaniline

3-[4-(2,4-dimethylphenoxy)butoxy]-2-methylaniline (PubChem CID 82097265) has the molecular formula C19H25NO2 and a molecular weight of 299.41 g/mol. Its IUPAC name is 3-[4-(2,4-dimethylphenoxy)butoxy]-2-methylaniline.

Molecular Properties

Compound Name3-[4-(2,4-dimethylphenoxy)butoxy]-2-methylaniline
PubChem CID82097265
Molecular FormulaC19H25NO2
Molecular Weight299.41 g/mol
Exact Mass299.19
IUPAC Name3-[4-(2,4-dimethylphenoxy)butoxy]-2-methylaniline
SMILESCc1ccc(OCCCCOc2cccc(N)c2C)c(C)c1
InChIInChI=1S/C19H25NO2/c1-14-9-10-18(15(2)13-14)21-11-4-5-12-22-19-8-6-7-17(20)16(19)3/h6-10,13H,4-5,11-12,20H2,1-3H3
InChIKeySUKDLNJMLDTZDK-UHFFFAOYSA-N
XLogP4.43
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 54.43
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

3-[7-(2-aminophenoxy)heptoxy]-2-methylaniline
CID 146356261
2-[2-(2,3-dimethylphenoxy)ethoxy]-5-methylaniline
CID 39371046
2-[6-(3-amino-2-methylphenoxy)hexoxy]-6-methylaniline
CID 146356235
2-methyl-3-[3-(4-methylphenoxy)propoxy]aniline
CID 82097227
3-(2,4-dimethylphenoxy)propan-1-amine
CID 14025831
8-[3-(2,4-dimethylphenoxy)propoxy]quinoline
CID 3611795
2-methyl-3-propoxyaniline
CID 23134606
N-(3-amino-2-methylphenyl)-2-(2,4-dimethylphenoxy)acetamide
CID 16781912
4-methyl-2-[2-(2-methylphenoxy)ethoxy]aniline
CID 39359276
2-[(2,4-dimethylphenoxy)methyl]-3-ethylaniline
CID 118244149
1-[3-(2,4-dimethylphenoxy)propoxy]-2-methoxy-4-methylbenzene
CID 2284068
4-(2,4-dimethylphenoxy)-N,N-diethylbutan-1-amine
CID 2057942

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,4-dimethylphenoxy)butoxy]-2-methylaniline?
The IUPAC name of 3-[4-(2,4-dimethylphenoxy)butoxy]-2-methylaniline (CID 82097265) is 3-[4-(2,4-dimethylphenoxy)butoxy]-2-methylaniline.
What is the SMILES notation for 3-[4-(2,4-dimethylphenoxy)butoxy]-2-methylaniline?
The canonical SMILES for 3-[4-(2,4-dimethylphenoxy)butoxy]-2-methylaniline is Cc1ccc(OCCCCOc2cccc(N)c2C)c(C)c1.
What is the InChIKey of 3-[4-(2,4-dimethylphenoxy)butoxy]-2-methylaniline?
The InChIKey is SUKDLNJMLDTZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO2/c1-14-9-10-18(15(2)13-14)21-11-4-5-12-22-19-8-6-7-17(20)16(19)3/h6-10,13H,4-5,11-12,20H2,1-3H3.
What are the key properties of 3-[4-(2,4-dimethylphenoxy)butoxy]-2-methylaniline?
3-[4-(2,4-dimethylphenoxy)butoxy]-2-methylaniline has a molecular weight of 299.41 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,4-dimethylphenoxy)butoxy]-2-methylaniline is sourced from PubChem (CID 82097265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).