2-methyl-5-[3-[4-(2-methylbutan-2-yl)phenoxy]propoxy]aniline

C21H29NO2 — CID 82097183

IUPAC2-methyl-5-[3-[4-(2-methylbutan-2-yl)phenoxy]propoxy]aniline
SMILESCCC(C)(C)c1ccc(OCCCOc2ccc(C)c(N)c2)cc1
InChIInChI=1S/C21H29NO2/c1-5-21(3,4)17-8-11-18(12-9-17)23-13-6-14-24-19-10-7-16(2)20(22)15-19/h7-12,15H,5-6,13-14,22H2,1-4H3
InChIKeyRRLOXUDVDXVRAS-UHFFFAOYSA-N
MW327.47 g/mol
LogP5.11
Rot. Bonds8

About 2-methyl-5-[3-[4-(2-methylbutan-2-yl)phenoxy]propoxy]aniline

2-methyl-5-[3-[4-(2-methylbutan-2-yl)phenoxy]propoxy]aniline (PubChem CID 82097183) has the molecular formula C21H29NO2 and a molecular weight of 327.47 g/mol. Its IUPAC name is 2-methyl-5-[3-[4-(2-methylbutan-2-yl)phenoxy]propoxy]aniline.

Molecular Properties

Compound Name2-methyl-5-[3-[4-(2-methylbutan-2-yl)phenoxy]propoxy]aniline
PubChem CID82097183
Molecular FormulaC21H29NO2
Molecular Weight327.47 g/mol
Exact Mass327.22
IUPAC Name2-methyl-5-[3-[4-(2-methylbutan-2-yl)phenoxy]propoxy]aniline
SMILESCCC(C)(C)c1ccc(OCCCOc2ccc(C)c(N)c2)cc1
InChIInChI=1S/C21H29NO2/c1-5-21(3,4)17-8-11-18(12-9-17)23-13-6-14-24-19-10-7-16(2)20(22)15-19/h7-12,15H,5-6,13-14,22H2,1-4H3
InChIKeyRRLOXUDVDXVRAS-UHFFFAOYSA-N
XLogP5.11
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.47
LogP ≤ 55.11
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

5-[3-(4-ethylphenoxy)propoxy]-2-methylaniline
CID 82097172
5-[3-(4-methoxyphenoxy)propoxy]-2-methylaniline
CID 82097177
2-methyl-5-[4-(4-methylphenoxy)butoxy]aniline
CID 82097286
5-[3-(3,5-dimethylphenoxy)propoxy]-2-methylaniline
CID 82097173
5-(3-ethylsulfonylpropoxy)-2-methylaniline
CID 114252472
5-[2-(4-ethylphenoxy)ethoxy]-2-methylaniline
CID 39371068
2-methyl-5-[3-(2,3,6-trimethylphenoxy)propoxy]aniline
CID 82097182
5-[3-(2,5-dimethylphenoxy)propoxy]-2-methylaniline
CID 82097167
3-[4-(2-methylbutan-2-yl)phenoxy]-N-propylpropan-1-amine
CID 29015611
(3,4-dimethylphenyl) 4-[4-(2-methylbutan-2-yl)phenoxy]butanoate
CID 2072155
1-(6-bromohexoxy)-4-(2-methylbutan-2-yl)benzene
CID 154085988
[4-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]phenyl]methanamine
CID 22684437

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[3-[4-(2-methylbutan-2-yl)phenoxy]propoxy]aniline?
The IUPAC name of 2-methyl-5-[3-[4-(2-methylbutan-2-yl)phenoxy]propoxy]aniline (CID 82097183) is 2-methyl-5-[3-[4-(2-methylbutan-2-yl)phenoxy]propoxy]aniline.
What is the SMILES notation for 2-methyl-5-[3-[4-(2-methylbutan-2-yl)phenoxy]propoxy]aniline?
The canonical SMILES for 2-methyl-5-[3-[4-(2-methylbutan-2-yl)phenoxy]propoxy]aniline is CCC(C)(C)c1ccc(OCCCOc2ccc(C)c(N)c2)cc1.
What is the InChIKey of 2-methyl-5-[3-[4-(2-methylbutan-2-yl)phenoxy]propoxy]aniline?
The InChIKey is RRLOXUDVDXVRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO2/c1-5-21(3,4)17-8-11-18(12-9-17)23-13-6-14-24-19-10-7-16(2)20(22)15-19/h7-12,15H,5-6,13-14,22H2,1-4H3.
What are the key properties of 2-methyl-5-[3-[4-(2-methylbutan-2-yl)phenoxy]propoxy]aniline?
2-methyl-5-[3-[4-(2-methylbutan-2-yl)phenoxy]propoxy]aniline has a molecular weight of 327.47 g/mol, XLogP of 5.11, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[3-[4-(2-methylbutan-2-yl)phenoxy]propoxy]aniline is sourced from PubChem (CID 82097183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).