2-(6-methoxy-4,4-dimethylhexa-2,5-dien-3-yl)aniline

C15H21NO — CID 72556668

IUPAC2-(6-methoxy-4,4-dimethylhexa-2,5-dien-3-yl)aniline
SMILESCC=C(c1ccccc1N)C(C)(C)C=COC
InChIInChI=1S/C15H21NO/c1-5-13(15(2,3)10-11-17-4)12-8-6-7-9-14(12)16/h5-11H,16H2,1-4H3
InChIKeyVBCCVBUPMYUYAH-UHFFFAOYSA-N
MW231.34 g/mol
LogP3.86
Rot. Bonds4

About 2-(6-methoxy-4,4-dimethylhexa-2,5-dien-3-yl)aniline

2-(6-methoxy-4,4-dimethylhexa-2,5-dien-3-yl)aniline (PubChem CID 72556668) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is 2-(6-methoxy-4,4-dimethylhexa-2,5-dien-3-yl)aniline.

Molecular Properties

Compound Name2-(6-methoxy-4,4-dimethylhexa-2,5-dien-3-yl)aniline
PubChem CID72556668
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name2-(6-methoxy-4,4-dimethylhexa-2,5-dien-3-yl)aniline
SMILESCC=C(c1ccccc1N)C(C)(C)C=COC
InChIInChI=1S/C15H21NO/c1-5-13(15(2,3)10-11-17-4)12-8-6-7-9-14(12)16/h5-11H,16H2,1-4H3
InChIKeyVBCCVBUPMYUYAH-UHFFFAOYSA-N
XLogP3.86
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 53.86
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-methoxy-4,4-dimethylhexa-2,5-dien-3-yl)aniline?
The IUPAC name of 2-(6-methoxy-4,4-dimethylhexa-2,5-dien-3-yl)aniline (CID 72556668) is 2-(6-methoxy-4,4-dimethylhexa-2,5-dien-3-yl)aniline.
What is the SMILES notation for 2-(6-methoxy-4,4-dimethylhexa-2,5-dien-3-yl)aniline?
The canonical SMILES for 2-(6-methoxy-4,4-dimethylhexa-2,5-dien-3-yl)aniline is CC=C(c1ccccc1N)C(C)(C)C=COC.
What is the InChIKey of 2-(6-methoxy-4,4-dimethylhexa-2,5-dien-3-yl)aniline?
The InChIKey is VBCCVBUPMYUYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO/c1-5-13(15(2,3)10-11-17-4)12-8-6-7-9-14(12)16/h5-11H,16H2,1-4H3.
What are the key properties of 2-(6-methoxy-4,4-dimethylhexa-2,5-dien-3-yl)aniline?
2-(6-methoxy-4,4-dimethylhexa-2,5-dien-3-yl)aniline has a molecular weight of 231.34 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methoxy-4,4-dimethylhexa-2,5-dien-3-yl)aniline is sourced from PubChem (CID 72556668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).