3-(octoxymethyl)aniline

C15H25NO — CID 43127234

IUPAC3-(octoxymethyl)aniline
SMILESCCCCCCCCOCc1cccc(N)c1
InChIInChI=1S/C15H25NO/c1-2-3-4-5-6-7-11-17-13-14-9-8-10-15(16)12-14/h8-10,12H,2-7,11,13,16H2,1H3
InChIKeyXEFBWLJBKZJSDY-UHFFFAOYSA-N
MW235.37 g/mol
LogP4.15
Rot. Bonds9

About 3-(octoxymethyl)aniline

3-(octoxymethyl)aniline (PubChem CID 43127234) has the molecular formula C15H25NO and a molecular weight of 235.37 g/mol. Its IUPAC name is 3-(octoxymethyl)aniline.

Molecular Properties

Compound Name3-(octoxymethyl)aniline
PubChem CID43127234
Molecular FormulaC15H25NO
Molecular Weight235.37 g/mol
Exact Mass235.19
IUPAC Name3-(octoxymethyl)aniline
SMILESCCCCCCCCOCc1cccc(N)c1
InChIInChI=1S/C15H25NO/c1-2-3-4-5-6-7-11-17-13-14-9-8-10-15(16)12-14/h8-10,12H,2-7,11,13,16H2,1H3
InChIKeyXEFBWLJBKZJSDY-UHFFFAOYSA-N
XLogP4.15
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.37
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(octoxymethyl)aniline?
The IUPAC name of 3-(octoxymethyl)aniline (CID 43127234) is 3-(octoxymethyl)aniline.
What is the SMILES notation for 3-(octoxymethyl)aniline?
The canonical SMILES for 3-(octoxymethyl)aniline is CCCCCCCCOCc1cccc(N)c1.
What is the InChIKey of 3-(octoxymethyl)aniline?
The InChIKey is XEFBWLJBKZJSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO/c1-2-3-4-5-6-7-11-17-13-14-9-8-10-15(16)12-14/h8-10,12H,2-7,11,13,16H2,1H3.
What are the key properties of 3-(octoxymethyl)aniline?
3-(octoxymethyl)aniline has a molecular weight of 235.37 g/mol, XLogP of 4.15, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(octoxymethyl)aniline is sourced from PubChem (CID 43127234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).