4-heptoxy-3-methoxyaniline

C14H23NO2 — CID 27216

IUPAC4-heptoxy-3-methoxyaniline
SMILESCCCCCCCOc1ccc(N)cc1OC
InChIInChI=1S/C14H23NO2/c1-3-4-5-6-7-10-17-13-9-8-12(15)11-14(13)16-2/h8-9,11H,3-7,10,15H2,1-2H3
InChIKeyXTBGKGYKNKIIJI-UHFFFAOYSA-N
MW237.34 g/mol
LogP3.63
Rot. Bonds8

About 4-heptoxy-3-methoxyaniline

4-heptoxy-3-methoxyaniline (PubChem CID 27216) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is 4-heptoxy-3-methoxyaniline.

Molecular Properties

Compound Name4-heptoxy-3-methoxyaniline
PubChem CID27216
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Name4-heptoxy-3-methoxyaniline
SMILESCCCCCCCOc1ccc(N)cc1OC
InChIInChI=1S/C14H23NO2/c1-3-4-5-6-7-10-17-13-9-8-12(15)11-14(13)16-2/h8-9,11H,3-7,10,15H2,1-2H3
InChIKeyXTBGKGYKNKIIJI-UHFFFAOYSA-N
XLogP3.63
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 53.63
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-Ethoxyaniline
CID 9076
3-Methoxyaniline
CID 10824
Diethofencarb
CID 91742
4-Hexyloxyaniline
CID 38360
3-Ethoxyaniline
CID 12120
3,4-Dimethoxyaniline
CID 22770
4-Butyloxyaniline
CID 20352
1,3-Benzodioxol-5-amine
CID 84310
Benzenamine, 4-propoxy-
CID 78221
Spiro(1,3-dioxaindane-2,1'-cyclohexane)-6-amine
CID 723336
4-Ethoxy-1,2-benzenediamine
CID 14532
1,4-Benzodioxan-6-ylamine
CID 89148

Frequently Asked Questions

What is the IUPAC name of 4-heptoxy-3-methoxyaniline?
The IUPAC name of 4-heptoxy-3-methoxyaniline (CID 27216) is 4-heptoxy-3-methoxyaniline.
What is the SMILES notation for 4-heptoxy-3-methoxyaniline?
The canonical SMILES for 4-heptoxy-3-methoxyaniline is CCCCCCCOc1ccc(N)cc1OC.
What is the InChIKey of 4-heptoxy-3-methoxyaniline?
The InChIKey is XTBGKGYKNKIIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2/c1-3-4-5-6-7-10-17-13-9-8-12(15)11-14(13)16-2/h8-9,11H,3-7,10,15H2,1-2H3.
What are the key properties of 4-heptoxy-3-methoxyaniline?
4-heptoxy-3-methoxyaniline has a molecular weight of 237.34 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptoxy-3-methoxyaniline is sourced from PubChem (CID 27216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).