[4-(3-phenylbuta-1,3-dien-2-yl)cyclohexa-2,4-dien-1-yl]methanamine

C17H19N — CID 89044109

IUPAC[4-(3-phenylbuta-1,3-dien-2-yl)cyclohexa-2,4-dien-1-yl]methanamine
SMILESC=C(C(=C)c1ccccc1)C1=CCC(CN)C=C1
InChIInChI=1S/C17H19N/c1-13(16-6-4-3-5-7-16)14(2)17-10-8-15(12-18)9-11-17/h3-8,10-11,15H,1-2,9,12,18H2
InChIKeySVNOPMLKIYSAIQ-UHFFFAOYSA-N
MW237.35 g/mol
LogP3.72
Rot. Bonds4

About [4-(3-phenylbuta-1,3-dien-2-yl)cyclohexa-2,4-dien-1-yl]methanamine

[4-(3-phenylbuta-1,3-dien-2-yl)cyclohexa-2,4-dien-1-yl]methanamine (PubChem CID 89044109) has the molecular formula C17H19N and a molecular weight of 237.35 g/mol. Its IUPAC name is [4-(3-phenylbuta-1,3-dien-2-yl)cyclohexa-2,4-dien-1-yl]methanamine.

Molecular Properties

Compound Name[4-(3-phenylbuta-1,3-dien-2-yl)cyclohexa-2,4-dien-1-yl]methanamine
PubChem CID89044109
Molecular FormulaC17H19N
Molecular Weight237.35 g/mol
Exact Mass237.15
IUPAC Name[4-(3-phenylbuta-1,3-dien-2-yl)cyclohexa-2,4-dien-1-yl]methanamine
SMILESC=C(C(=C)c1ccccc1)C1=CCC(CN)C=C1
InChIInChI=1S/C17H19N/c1-13(16-6-4-3-5-7-16)14(2)17-10-8-15(12-18)9-11-17/h3-8,10-11,15H,1-2,9,12,18H2
InChIKeySVNOPMLKIYSAIQ-UHFFFAOYSA-N
XLogP3.72
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 53.72
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 [4-(3-phenylbuta-1,3-dien-2-yl)cyclohexa-2,4-dien-1-yl]methanamine?
The IUPAC name of [4-(3-phenylbuta-1,3-dien-2-yl)cyclohexa-2,4-dien-1-yl]methanamine (CID 89044109) is [4-(3-phenylbuta-1,3-dien-2-yl)cyclohexa-2,4-dien-1-yl]methanamine.
What is the SMILES notation for [4-(3-phenylbuta-1,3-dien-2-yl)cyclohexa-2,4-dien-1-yl]methanamine?
The canonical SMILES for [4-(3-phenylbuta-1,3-dien-2-yl)cyclohexa-2,4-dien-1-yl]methanamine is C=C(C(=C)c1ccccc1)C1=CCC(CN)C=C1.
What is the InChIKey of [4-(3-phenylbuta-1,3-dien-2-yl)cyclohexa-2,4-dien-1-yl]methanamine?
The InChIKey is SVNOPMLKIYSAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N/c1-13(16-6-4-3-5-7-16)14(2)17-10-8-15(12-18)9-11-17/h3-8,10-11,15H,1-2,9,12,18H2.
What are the key properties of [4-(3-phenylbuta-1,3-dien-2-yl)cyclohexa-2,4-dien-1-yl]methanamine?
[4-(3-phenylbuta-1,3-dien-2-yl)cyclohexa-2,4-dien-1-yl]methanamine has a molecular weight of 237.35 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-phenylbuta-1,3-dien-2-yl)cyclohexa-2,4-dien-1-yl]methanamine is sourced from PubChem (CID 89044109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).