2-[(1Z)-buta-1,3-dienyl]-3-methyl-N-phenylinden-1-imine

C20H17N — CID 143038959

IUPAC2-[(1Z)-buta-1,3-dienyl]-3-methyl-N-phenylinden-1-imine
SMILESC=C/C=C\C1=C(C)c2ccccc2/C1=N\c1ccccc1
InChIInChI=1S/C20H17N/c1-3-4-12-18-15(2)17-13-8-9-14-19(17)20(18)21-16-10-6-5-7-11-16/h3-14H,1H2,2H3/b12-4-,21-20-
InChIKeyAOQLQNXIYKHIQZ-MLMBZIEJSA-N
MW271.36 g/mol
LogP5.34
Rot. Bonds3

About 2-[(1Z)-buta-1,3-dienyl]-3-methyl-N-phenylinden-1-imine

2-[(1Z)-buta-1,3-dienyl]-3-methyl-N-phenylinden-1-imine (PubChem CID 143038959) has the molecular formula C20H17N and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-[(1Z)-buta-1,3-dienyl]-3-methyl-N-phenylinden-1-imine.

Molecular Properties

Compound Name2-[(1Z)-buta-1,3-dienyl]-3-methyl-N-phenylinden-1-imine
PubChem CID143038959
Molecular FormulaC20H17N
Molecular Weight271.36 g/mol
Exact Mass271.14
IUPAC Name2-[(1Z)-buta-1,3-dienyl]-3-methyl-N-phenylinden-1-imine
SMILESC=C/C=C\C1=C(C)c2ccccc2/C1=N\c1ccccc1
InChIInChI=1S/C20H17N/c1-3-4-12-18-15(2)17-13-8-9-14-19(17)20(18)21-16-10-6-5-7-11-16/h3-14H,1H2,2H3/b12-4-,21-20-
InChIKeyAOQLQNXIYKHIQZ-MLMBZIEJSA-N
XLogP5.34
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500271.36
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 159429111
2'-[(1Z)-buta-1,3-dienyl]-3'-methylspiro[fluorene-9,1'-indene]
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(4E)-4-[2-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene]-2-methylnaphthalen-1-one
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1,4-dimethoxy-9-N,10-N-diphenylanthracene-9,10-diimine
CID 10341955
1-buta-1,3-dienyl-2-phenylbenzene
CID 54164854
2-[(1Z)-buta-1,3-dienyl]-3-methyl-1,1-diphenylindene;ethane
CID 144939111
benzene;buta-1,3-dienylbenzene;ethene
CID 174664809
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N-phenylpenta-2,4-dien-1-imine
CID 123454989
7-[(1Z)-buta-1,3-dienyl]-1,8-dimethylquinolin-1-ium-5,6-dione
CID 126698526
N-[(14Z)-14-methyl-15-[(1Z)-penta-1,4-dienyl]-4-tetracyclo[14.4.0.02,7.08,13]icosa-1(20),2(7),3,5,8,10,12,14,16,18-decaenyl]-N-phenyltetraphenylen-2-amine
CID 134527832
4-[4-[15-[(1Z)-buta-1,3-dienyl]-14-methyl-4-pentacyclo[11.6.1.02,11.05,10.016,20]icosa-1,3,5,7,9,11,13(20),14,16,18-decaenyl]phenyl]-15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14(19),15,17,20,22-dodecaene
CID 87729072

Frequently Asked Questions

What is the IUPAC name of 2-[(1Z)-buta-1,3-dienyl]-3-methyl-N-phenylinden-1-imine?
The IUPAC name of 2-[(1Z)-buta-1,3-dienyl]-3-methyl-N-phenylinden-1-imine (CID 143038959) is 2-[(1Z)-buta-1,3-dienyl]-3-methyl-N-phenylinden-1-imine.
What is the SMILES notation for 2-[(1Z)-buta-1,3-dienyl]-3-methyl-N-phenylinden-1-imine?
The canonical SMILES for 2-[(1Z)-buta-1,3-dienyl]-3-methyl-N-phenylinden-1-imine is C=C/C=C\C1=C(C)c2ccccc2/C1=N\c1ccccc1.
What is the InChIKey of 2-[(1Z)-buta-1,3-dienyl]-3-methyl-N-phenylinden-1-imine?
The InChIKey is AOQLQNXIYKHIQZ-MLMBZIEJSA-N. The full InChI is InChI=1S/C20H17N/c1-3-4-12-18-15(2)17-13-8-9-14-19(17)20(18)21-16-10-6-5-7-11-16/h3-14H,1H2,2H3/b12-4-,21-20-.
What are the key properties of 2-[(1Z)-buta-1,3-dienyl]-3-methyl-N-phenylinden-1-imine?
2-[(1Z)-buta-1,3-dienyl]-3-methyl-N-phenylinden-1-imine has a molecular weight of 271.36 g/mol, XLogP of 5.34, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1Z)-buta-1,3-dienyl]-3-methyl-N-phenylinden-1-imine is sourced from PubChem (CID 143038959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).