N-(1-phenylbuta-1,3-dien-2-yl)hexa-2,5-dien-1-imine

C16H17N — CID 123631335

IUPACN-(1-phenylbuta-1,3-dien-2-yl)hexa-2,5-dien-1-imine
SMILESC=CCC=C/C=N/C(C=C)=Cc1ccccc1
InChIInChI=1S/C16H17N/c1-3-5-6-10-13-17-16(4-2)14-15-11-8-7-9-12-15/h3-4,6-14H,1-2,5H2/b10-6?,16-14?,17-13+
InChIKeyFGSSQOOYSYZKMG-SPXBFQNOSA-N
MW223.32 g/mol
LogP4.42
Rot. Bonds6

About N-(1-phenylbuta-1,3-dien-2-yl)hexa-2,5-dien-1-imine

N-(1-phenylbuta-1,3-dien-2-yl)hexa-2,5-dien-1-imine (PubChem CID 123631335) has the molecular formula C16H17N and a molecular weight of 223.32 g/mol. Its IUPAC name is N-(1-phenylbuta-1,3-dien-2-yl)hexa-2,5-dien-1-imine.

Molecular Properties

Compound NameN-(1-phenylbuta-1,3-dien-2-yl)hexa-2,5-dien-1-imine
PubChem CID123631335
Molecular FormulaC16H17N
Molecular Weight223.32 g/mol
Exact Mass223.14
IUPAC NameN-(1-phenylbuta-1,3-dien-2-yl)hexa-2,5-dien-1-imine
SMILESC=CCC=C/C=N/C(C=C)=Cc1ccccc1
InChIInChI=1S/C16H17N/c1-3-5-6-10-13-17-16(4-2)14-15-11-8-7-9-12-15/h3-4,6-14H,1-2,5H2/b10-6?,16-14?,17-13+
InChIKeyFGSSQOOYSYZKMG-SPXBFQNOSA-N
XLogP4.42
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2E,4E)-N-phenylocta-2,4,7-trien-1-imine
CID 140586611
1-phenylbuta-1,3-dien-2-ol
CID 87904786
[(1Z)-2-(iodomethyl)buta-1,3-dienyl]benzene
CID 121220126
[(1E,3Z)-2-methylhexa-1,3,5-trienyl]benzene
CID 143291688
[(1Z)-2-methylpenta-1,4-dienyl]benzene
CID 14247244
2-prop-2-enoxyprop-1-enylbenzene
CID 54107703
[(E)-2-prop-2-enoxyprop-1-enyl]benzene
CID 67861596
3-fluoro-1-phenylprop-1-en-2-ol
CID 172850528
3,5-dibenzylidenehepta-1,6-dien-4-one
CID 88644438
bis(2-methylbuta-1,3-dienylbenzene);styrene
CID 173409204
buta-1,3-diene;6-chlorohex-1-enylbenzene
CID 173180701
[(1E,3E)-2-methylocta-1,3-dienyl]benzene
CID 15953217

Frequently Asked Questions

What is the IUPAC name of N-(1-phenylbuta-1,3-dien-2-yl)hexa-2,5-dien-1-imine?
The IUPAC name of N-(1-phenylbuta-1,3-dien-2-yl)hexa-2,5-dien-1-imine (CID 123631335) is N-(1-phenylbuta-1,3-dien-2-yl)hexa-2,5-dien-1-imine.
What is the SMILES notation for N-(1-phenylbuta-1,3-dien-2-yl)hexa-2,5-dien-1-imine?
The canonical SMILES for N-(1-phenylbuta-1,3-dien-2-yl)hexa-2,5-dien-1-imine is C=CCC=C/C=N/C(C=C)=Cc1ccccc1.
What is the InChIKey of N-(1-phenylbuta-1,3-dien-2-yl)hexa-2,5-dien-1-imine?
The InChIKey is FGSSQOOYSYZKMG-SPXBFQNOSA-N. The full InChI is InChI=1S/C16H17N/c1-3-5-6-10-13-17-16(4-2)14-15-11-8-7-9-12-15/h3-4,6-14H,1-2,5H2/b10-6?,16-14?,17-13+.
What are the key properties of N-(1-phenylbuta-1,3-dien-2-yl)hexa-2,5-dien-1-imine?
N-(1-phenylbuta-1,3-dien-2-yl)hexa-2,5-dien-1-imine has a molecular weight of 223.32 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-phenylbuta-1,3-dien-2-yl)hexa-2,5-dien-1-imine is sourced from PubChem (CID 123631335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).