3-methoxy-4-(8-phenyloctoxy)aniline

C21H29NO2 — CID 27233

IUPAC3-methoxy-4-(8-phenyloctoxy)aniline
SMILESCOc1cc(N)ccc1OCCCCCCCCc1ccccc1
InChIInChI=1S/C21H29NO2/c1-23-21-17-19(22)14-15-20(21)24-16-10-5-3-2-4-7-11-18-12-8-6-9-13-18/h6,8-9,12-15,17H,2-5,7,10-11,16,22H2,1H3
InChIKeyVVHGKLSPTRDFLF-UHFFFAOYSA-N
MW327.47 g/mol
LogP5.24
Rot. Bonds11

About 3-methoxy-4-(8-phenyloctoxy)aniline

3-methoxy-4-(8-phenyloctoxy)aniline (PubChem CID 27233) has the molecular formula C21H29NO2 and a molecular weight of 327.47 g/mol. Its IUPAC name is 3-methoxy-4-(8-phenyloctoxy)aniline.

Molecular Properties

Compound Name3-methoxy-4-(8-phenyloctoxy)aniline
PubChem CID27233
Molecular FormulaC21H29NO2
Molecular Weight327.47 g/mol
Exact Mass327.22
IUPAC Name3-methoxy-4-(8-phenyloctoxy)aniline
SMILESCOc1cc(N)ccc1OCCCCCCCCc1ccccc1
InChIInChI=1S/C21H29NO2/c1-23-21-17-19(22)14-15-20(21)24-16-10-5-3-2-4-7-11-18-12-8-6-9-13-18/h6,8-9,12-15,17H,2-5,7,10-11,16,22H2,1H3
InChIKeyVVHGKLSPTRDFLF-UHFFFAOYSA-N
XLogP5.24
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.47
LogP ≤ 55.24
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

3,4-Dimethoxyaniline
CID 22770
4-Benzyloxyaniline
CID 22860
1,4-Benzodioxan-6-ylamine
CID 89148
3-Benzyloxyaniline
CID 92892
4-(2-Phenylethoxy)aniline
CID 3026856
2-(4-Aminophenoxy)-5-hexylphenol
CID 44450091
4-(3,4-Dimethoxyphenethyl)aniline
CID 14256024
p-Phenetidine, 3-methoxy-
CID 209360
Aniline, p-(3-phenylpropoxy)-
CID 42154
4,5-Dimethoxy-2-methylaniline
CID 266585
3,4-Diethoxyaniline
CID 520936
4'-Aminobenzo-15-crown 5-Ether
CID 2724797

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-(8-phenyloctoxy)aniline?
The IUPAC name of 3-methoxy-4-(8-phenyloctoxy)aniline (CID 27233) is 3-methoxy-4-(8-phenyloctoxy)aniline.
What is the SMILES notation for 3-methoxy-4-(8-phenyloctoxy)aniline?
The canonical SMILES for 3-methoxy-4-(8-phenyloctoxy)aniline is COc1cc(N)ccc1OCCCCCCCCc1ccccc1.
What is the InChIKey of 3-methoxy-4-(8-phenyloctoxy)aniline?
The InChIKey is VVHGKLSPTRDFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO2/c1-23-21-17-19(22)14-15-20(21)24-16-10-5-3-2-4-7-11-18-12-8-6-9-13-18/h6,8-9,12-15,17H,2-5,7,10-11,16,22H2,1H3.
What are the key properties of 3-methoxy-4-(8-phenyloctoxy)aniline?
3-methoxy-4-(8-phenyloctoxy)aniline has a molecular weight of 327.47 g/mol, XLogP of 5.24, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-(8-phenyloctoxy)aniline is sourced from PubChem (CID 27233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).