ethane;(Z)-N-[7-[(E)-prop-1-enyl]cyclohepta-1,4,6-trien-1-yl]but-2-en-1-imine

C16H23N — CID 144983882

IUPACethane;(Z)-N-[7-[(E)-prop-1-enyl]cyclohepta-1,4,6-trien-1-yl]but-2-en-1-imine
SMILESC/C=C\C=N\C1=CCC=CC=C1/C=C/C.CC
InChIInChI=1S/C14H17N.C2H6/c1-3-5-12-15-14-11-8-6-7-10-13(14)9-4-2;1-2/h3-7,9-12H,8H2,1-2H3;1-2H3/b5-3-,9-4+,15-12+;
InChIKeyVKXKNZGBSBLAFO-AVXVAMKWSA-N
MW229.37 g/mol
LogP5.01
Rot. Bonds3

About ethane;(Z)-N-[7-[(E)-prop-1-enyl]cyclohepta-1,4,6-trien-1-yl]but-2-en-1-imine

ethane;(Z)-N-[7-[(E)-prop-1-enyl]cyclohepta-1,4,6-trien-1-yl]but-2-en-1-imine (PubChem CID 144983882) has the molecular formula C16H23N and a molecular weight of 229.37 g/mol. Its IUPAC name is ethane;(Z)-N-[7-[(E)-prop-1-enyl]cyclohepta-1,4,6-trien-1-yl]but-2-en-1-imine.

Molecular Properties

Compound Nameethane;(Z)-N-[7-[(E)-prop-1-enyl]cyclohepta-1,4,6-trien-1-yl]but-2-en-1-imine
PubChem CID144983882
Molecular FormulaC16H23N
Molecular Weight229.37 g/mol
Exact Mass229.18
IUPAC Nameethane;(Z)-N-[7-[(E)-prop-1-enyl]cyclohepta-1,4,6-trien-1-yl]but-2-en-1-imine
SMILESC/C=C\C=N\C1=CCC=CC=C1/C=C/C.CC
InChIInChI=1S/C14H17N.C2H6/c1-3-5-12-15-14-11-8-6-7-10-13(14)9-4-2;1-2/h3-7,9-12H,8H2,1-2H3;1-2H3/b5-3-,9-4+,15-12+;
InChIKeyVKXKNZGBSBLAFO-AVXVAMKWSA-N
XLogP5.01
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500229.37
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze ethane;(Z)-N-[7-[(E)-prop-1-enyl]cyclohepta-1,4,6-trien-1-yl]but-2-en-1-imine with MolForge

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Related Compounds

(Z)-N-[7-[(E)-prop-1-enyl]cyclohepta-1,4,6-trien-1-yl]but-2-en-1-imine
CID 144983883
N-(7-ethylcyclohepta-1,3,6-trien-1-yl)ethanimine
CID 178128673
1-[methyl-[1-[7-[(Z)-prop-1-enyl]cyclohepta-1,4,6-trien-1-yl]ethenyl]phosphoryl]naphthalene
CID 166692062
(6E)-6-[(Z)-but-2-enylidene]cyclohexa-1,3-dien-1-ol
CID 142173984
N-(4-methylphenyl)but-2-en-1-imine
CID 71345693
(E)-N-(2,6-dimethylphenyl)but-2-en-1-imine
CID 12818328
4-[[(E)-but-2-enylidene]amino]phenol
CID 131246971
ethane;(7-methylcyclohepta-1,3,6-trien-1-yl) (Z)-but-2-enoate
CID 142062038
acetaldehyde;ethane;1-methylcyclopenta-1,3-diene
CID 91150107
2-[[(E)-but-2-enylidene]amino]phenol
CID 24796549
ethane;3-[(1Z,3Z)-penta-1,3-dienyl]-1H-indene
CID 143829874
6-methylidenecyclohexa-1,3-diene-1-carbaldehyde
CID 22726424

Frequently Asked Questions

What is the IUPAC name of ethane;(Z)-N-[7-[(E)-prop-1-enyl]cyclohepta-1,4,6-trien-1-yl]but-2-en-1-imine?
The IUPAC name of ethane;(Z)-N-[7-[(E)-prop-1-enyl]cyclohepta-1,4,6-trien-1-yl]but-2-en-1-imine (CID 144983882) is ethane;(Z)-N-[7-[(E)-prop-1-enyl]cyclohepta-1,4,6-trien-1-yl]but-2-en-1-imine.
What is the SMILES notation for ethane;(Z)-N-[7-[(E)-prop-1-enyl]cyclohepta-1,4,6-trien-1-yl]but-2-en-1-imine?
The canonical SMILES for ethane;(Z)-N-[7-[(E)-prop-1-enyl]cyclohepta-1,4,6-trien-1-yl]but-2-en-1-imine is C/C=C\C=N\C1=CCC=CC=C1/C=C/C.CC.
What is the InChIKey of ethane;(Z)-N-[7-[(E)-prop-1-enyl]cyclohepta-1,4,6-trien-1-yl]but-2-en-1-imine?
The InChIKey is VKXKNZGBSBLAFO-AVXVAMKWSA-N. The full InChI is InChI=1S/C14H17N.C2H6/c1-3-5-12-15-14-11-8-6-7-10-13(14)9-4-2;1-2/h3-7,9-12H,8H2,1-2H3;1-2H3/b5-3-,9-4+,15-12+;.
What are the key properties of ethane;(Z)-N-[7-[(E)-prop-1-enyl]cyclohepta-1,4,6-trien-1-yl]but-2-en-1-imine?
ethane;(Z)-N-[7-[(E)-prop-1-enyl]cyclohepta-1,4,6-trien-1-yl]but-2-en-1-imine has a molecular weight of 229.37 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(Z)-N-[7-[(E)-prop-1-enyl]cyclohepta-1,4,6-trien-1-yl]but-2-en-1-imine is sourced from PubChem (CID 144983882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).