[3-(3-ethenyl-5-methylhexa-3,5-dienyl)phenyl]methanamine

C16H21N — CID 90978816

IUPAC[3-(3-ethenyl-5-methylhexa-3,5-dienyl)phenyl]methanamine
SMILESC=CC(=CC(=C)C)CCc1cccc(CN)c1
InChIInChI=1S/C16H21N/c1-4-14(10-13(2)3)8-9-15-6-5-7-16(11-15)12-17/h4-7,10-11H,1-2,8-9,12,17H2,3H3
InChIKeyQJFOFWFMFMYDGG-UHFFFAOYSA-N
MW227.35 g/mol
LogP3.77
Rot. Bonds6

About [3-(3-ethenyl-5-methylhexa-3,5-dienyl)phenyl]methanamine

[3-(3-ethenyl-5-methylhexa-3,5-dienyl)phenyl]methanamine (PubChem CID 90978816) has the molecular formula C16H21N and a molecular weight of 227.35 g/mol. Its IUPAC name is [3-(3-ethenyl-5-methylhexa-3,5-dienyl)phenyl]methanamine.

Molecular Properties

Compound Name[3-(3-ethenyl-5-methylhexa-3,5-dienyl)phenyl]methanamine
PubChem CID90978816
Molecular FormulaC16H21N
Molecular Weight227.35 g/mol
Exact Mass227.17
IUPAC Name[3-(3-ethenyl-5-methylhexa-3,5-dienyl)phenyl]methanamine
SMILESC=CC(=CC(=C)C)CCc1cccc(CN)c1
InChIInChI=1S/C16H21N/c1-4-14(10-13(2)3)8-9-15-6-5-7-16(11-15)12-17/h4-7,10-11H,1-2,8-9,12,17H2,3H3
InChIKeyQJFOFWFMFMYDGG-UHFFFAOYSA-N
XLogP3.77
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(3-ethenyl-5-methylhexa-3,5-dienyl)phenyl]methanamine?
The IUPAC name of [3-(3-ethenyl-5-methylhexa-3,5-dienyl)phenyl]methanamine (CID 90978816) is [3-(3-ethenyl-5-methylhexa-3,5-dienyl)phenyl]methanamine.
What is the SMILES notation for [3-(3-ethenyl-5-methylhexa-3,5-dienyl)phenyl]methanamine?
The canonical SMILES for [3-(3-ethenyl-5-methylhexa-3,5-dienyl)phenyl]methanamine is C=CC(=CC(=C)C)CCc1cccc(CN)c1.
What is the InChIKey of [3-(3-ethenyl-5-methylhexa-3,5-dienyl)phenyl]methanamine?
The InChIKey is QJFOFWFMFMYDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N/c1-4-14(10-13(2)3)8-9-15-6-5-7-16(11-15)12-17/h4-7,10-11H,1-2,8-9,12,17H2,3H3.
What are the key properties of [3-(3-ethenyl-5-methylhexa-3,5-dienyl)phenyl]methanamine?
[3-(3-ethenyl-5-methylhexa-3,5-dienyl)phenyl]methanamine has a molecular weight of 227.35 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-ethenyl-5-methylhexa-3,5-dienyl)phenyl]methanamine is sourced from PubChem (CID 90978816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).