2-[8-(3-aminophenoxy)octoxy]-6-methylaniline

C21H30N2O2 — CID 153401305

IUPAC2-[8-(3-aminophenoxy)octoxy]-6-methylaniline
SMILESCc1cccc(OCCCCCCCCOc2cccc(N)c2)c1N
InChIInChI=1S/C21H30N2O2/c1-17-10-8-13-20(21(17)23)25-15-7-5-3-2-4-6-14-24-19-12-9-11-18(22)16-19/h8-13,16H,2-7,14-15,22-23H2,1H3
InChIKeyYNBNQQXHUFKYPL-UHFFFAOYSA-N
MW342.48 g/mol
LogP4.96
Rot. Bonds11

About 2-[8-(3-aminophenoxy)octoxy]-6-methylaniline

2-[8-(3-aminophenoxy)octoxy]-6-methylaniline (PubChem CID 153401305) has the molecular formula C21H30N2O2 and a molecular weight of 342.48 g/mol. Its IUPAC name is 2-[8-(3-aminophenoxy)octoxy]-6-methylaniline.

Molecular Properties

Compound Name2-[8-(3-aminophenoxy)octoxy]-6-methylaniline
PubChem CID153401305
Molecular FormulaC21H30N2O2
Molecular Weight342.48 g/mol
Exact Mass342.23
IUPAC Name2-[8-(3-aminophenoxy)octoxy]-6-methylaniline
SMILESCc1cccc(OCCCCCCCCOc2cccc(N)c2)c1N
InChIInChI=1S/C21H30N2O2/c1-17-10-8-13-20(21(17)23)25-15-7-5-3-2-4-6-14-24-19-12-9-11-18(22)16-19/h8-13,16H,2-7,14-15,22-23H2,1H3
InChIKeyYNBNQQXHUFKYPL-UHFFFAOYSA-N
XLogP4.96
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[4-(3-aminophenoxy)butoxy]aniline
CID 146356304
2-[2-(2-amino-3-methylphenoxy)ethoxy]-6-methylaniline
CID 153401307
2-[6-(3-amino-2-methylphenoxy)hexoxy]-6-methylaniline
CID 146356235
3-[4-(3-methylphenoxy)butoxy]aniline
CID 39109349
3-(5-fluoropentoxy)aniline
CID 66646082
2-(2-aminoethoxy)-6-methylaniline
CID 82502971
3-(4-aminoheptoxy)aniline
CID 160803026
4-[10-(2-aminophenoxy)decoxy]-2-methylaniline
CID 146356223
3-[2-(4-bromo-3-methylphenoxy)ethoxy]aniline
CID 83133247
1-[4-(3-methoxyphenoxy)butoxy]-2,3-dimethylbenzene
CID 2252067
3-(3-propoxypropoxy)aniline
CID 43247836
3-[3-[(2-methylpropan-2-yl)oxy]propoxy]aniline
CID 43366160

Frequently Asked Questions

What is the IUPAC name of 2-[8-(3-aminophenoxy)octoxy]-6-methylaniline?
The IUPAC name of 2-[8-(3-aminophenoxy)octoxy]-6-methylaniline (CID 153401305) is 2-[8-(3-aminophenoxy)octoxy]-6-methylaniline.
What is the SMILES notation for 2-[8-(3-aminophenoxy)octoxy]-6-methylaniline?
The canonical SMILES for 2-[8-(3-aminophenoxy)octoxy]-6-methylaniline is Cc1cccc(OCCCCCCCCOc2cccc(N)c2)c1N.
What is the InChIKey of 2-[8-(3-aminophenoxy)octoxy]-6-methylaniline?
The InChIKey is YNBNQQXHUFKYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O2/c1-17-10-8-13-20(21(17)23)25-15-7-5-3-2-4-6-14-24-19-12-9-11-18(22)16-19/h8-13,16H,2-7,14-15,22-23H2,1H3.
What are the key properties of 2-[8-(3-aminophenoxy)octoxy]-6-methylaniline?
2-[8-(3-aminophenoxy)octoxy]-6-methylaniline has a molecular weight of 342.48 g/mol, XLogP of 4.96, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(3-aminophenoxy)octoxy]-6-methylaniline is sourced from PubChem (CID 153401305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).