2-[[(3E,5Z)-octa-1,3,5-trien-4-yl]oxymethyl]aniline

C15H19NO — CID 177242343

IUPAC2-[[(3E,5Z)-octa-1,3,5-trien-4-yl]oxymethyl]aniline
SMILESC=C/C=C(\C=C/CC)OCc1ccccc1N
InChIInChI=1S/C15H19NO/c1-3-5-10-14(8-4-2)17-12-13-9-6-7-11-15(13)16/h4-11H,2-3,12,16H2,1H3/b10-5-,14-8+
InChIKeySIXHRQIPCREWER-ZLWVQWRBSA-N
MW229.32 g/mol
LogP3.82
Rot. Bonds6

About 2-[[(3E,5Z)-octa-1,3,5-trien-4-yl]oxymethyl]aniline

2-[[(3E,5Z)-octa-1,3,5-trien-4-yl]oxymethyl]aniline (PubChem CID 177242343) has the molecular formula C15H19NO and a molecular weight of 229.32 g/mol. Its IUPAC name is 2-[[(3E,5Z)-octa-1,3,5-trien-4-yl]oxymethyl]aniline.

Molecular Properties

Compound Name2-[[(3E,5Z)-octa-1,3,5-trien-4-yl]oxymethyl]aniline
PubChem CID177242343
Molecular FormulaC15H19NO
Molecular Weight229.32 g/mol
Exact Mass229.15
IUPAC Name2-[[(3E,5Z)-octa-1,3,5-trien-4-yl]oxymethyl]aniline
SMILESC=C/C=C(\C=C/CC)OCc1ccccc1N
InChIInChI=1S/C15H19NO/c1-3-5-10-14(8-4-2)17-12-13-9-6-7-11-15(13)16/h4-11H,2-3,12,16H2,1H3/b10-5-,14-8+
InChIKeySIXHRQIPCREWER-ZLWVQWRBSA-N
XLogP3.82
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3E,5Z)-octa-1,3,5-trien-4-yl]oxymethyl]aniline?
The IUPAC name of 2-[[(3E,5Z)-octa-1,3,5-trien-4-yl]oxymethyl]aniline (CID 177242343) is 2-[[(3E,5Z)-octa-1,3,5-trien-4-yl]oxymethyl]aniline.
What is the SMILES notation for 2-[[(3E,5Z)-octa-1,3,5-trien-4-yl]oxymethyl]aniline?
The canonical SMILES for 2-[[(3E,5Z)-octa-1,3,5-trien-4-yl]oxymethyl]aniline is C=C/C=C(\C=C/CC)OCc1ccccc1N.
What is the InChIKey of 2-[[(3E,5Z)-octa-1,3,5-trien-4-yl]oxymethyl]aniline?
The InChIKey is SIXHRQIPCREWER-ZLWVQWRBSA-N. The full InChI is InChI=1S/C15H19NO/c1-3-5-10-14(8-4-2)17-12-13-9-6-7-11-15(13)16/h4-11H,2-3,12,16H2,1H3/b10-5-,14-8+.
What are the key properties of 2-[[(3E,5Z)-octa-1,3,5-trien-4-yl]oxymethyl]aniline?
2-[[(3E,5Z)-octa-1,3,5-trien-4-yl]oxymethyl]aniline has a molecular weight of 229.32 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3E,5Z)-octa-1,3,5-trien-4-yl]oxymethyl]aniline is sourced from PubChem (CID 177242343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).