N-[(1Z)-3-methyl-2-(2-methylprop-2-enyl)hexa-1,3,5-trienyl]ethanimine

C13H19N — CID 123147700

IUPACN-[(1Z)-3-methyl-2-(2-methylprop-2-enyl)hexa-1,3,5-trienyl]ethanimine
SMILESC=CC=C(C)/C(=C\N=C\C)CC(=C)C
InChIInChI=1S/C13H19N/c1-6-8-12(5)13(9-11(3)4)10-14-7-2/h6-8,10H,1,3,9H2,2,4-5H3/b12-8?,13-10-,14-7+
InChIKeyKRTSXCWRUUCPIR-OWWUDFQVSA-N
MW189.30 g/mol
LogP4.06
Rot. Bonds5

About N-[(1Z)-3-methyl-2-(2-methylprop-2-enyl)hexa-1,3,5-trienyl]ethanimine

N-[(1Z)-3-methyl-2-(2-methylprop-2-enyl)hexa-1,3,5-trienyl]ethanimine (PubChem CID 123147700) has the molecular formula C13H19N and a molecular weight of 189.30 g/mol. Its IUPAC name is N-[(1Z)-3-methyl-2-(2-methylprop-2-enyl)hexa-1,3,5-trienyl]ethanimine.

Molecular Properties

Compound NameN-[(1Z)-3-methyl-2-(2-methylprop-2-enyl)hexa-1,3,5-trienyl]ethanimine
PubChem CID123147700
Molecular FormulaC13H19N
Molecular Weight189.30 g/mol
Exact Mass189.15
IUPAC NameN-[(1Z)-3-methyl-2-(2-methylprop-2-enyl)hexa-1,3,5-trienyl]ethanimine
SMILESC=CC=C(C)/C(=C\N=C\C)CC(=C)C
InChIInChI=1S/C13H19N/c1-6-8-12(5)13(9-11(3)4)10-14-7-2/h6-8,10H,1,3,9H2,2,4-5H3/b12-8?,13-10-,14-7+
InChIKeyKRTSXCWRUUCPIR-OWWUDFQVSA-N
XLogP4.06
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.30
LogP ≤ 54.06
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

N-[2-methyl-3-methylidene-5-(trifluoromethyl)hepta-1,4,6-trienyl]ethanimine
CID 91593348
N-(6-fluoro-4-methylideneocta-5,7-dienyl)ethanimine
CID 123683732
N-[(1Z,3E)-4-fluoro-2-propylhepta-1,3-dienyl]ethanimine
CID 129172083
(4E)-4-[(3Z,5Z)-7-fluoro-3-methyl-2-methylidenehepta-3,5-dienylidene]-3H-pyridine
CID 156341896
(2Z,4E,5Z)-N,3-bis(ethenyl)-4-ethylidene-2-fluorohepta-2,5-dien-1-imine
CID 144769687
N-[(1Z,4E,6E)-2-ethenyl-7-fluoro-4-methyl-3-methylideneocta-1,4,6-trienyl]methanimine
CID 170568622
6-propyl-3H-azepine
CID 53671035
N-octa-1,3-dienyloct-3-en-1-imine
CID 57155630
4H-cyclohepta[c]pyridine
CID 57168320
3-Pentylazocine
CID 57204352
4,8-Dihydroisoquinoline
CID 57298362
4-prop-1-enyl-3H-pyrrole
CID 58091270

Frequently Asked Questions

What is the IUPAC name of N-[(1Z)-3-methyl-2-(2-methylprop-2-enyl)hexa-1,3,5-trienyl]ethanimine?
The IUPAC name of N-[(1Z)-3-methyl-2-(2-methylprop-2-enyl)hexa-1,3,5-trienyl]ethanimine (CID 123147700) is N-[(1Z)-3-methyl-2-(2-methylprop-2-enyl)hexa-1,3,5-trienyl]ethanimine.
What is the SMILES notation for N-[(1Z)-3-methyl-2-(2-methylprop-2-enyl)hexa-1,3,5-trienyl]ethanimine?
The canonical SMILES for N-[(1Z)-3-methyl-2-(2-methylprop-2-enyl)hexa-1,3,5-trienyl]ethanimine is C=CC=C(C)/C(=C\N=C\C)CC(=C)C.
What is the InChIKey of N-[(1Z)-3-methyl-2-(2-methylprop-2-enyl)hexa-1,3,5-trienyl]ethanimine?
The InChIKey is KRTSXCWRUUCPIR-OWWUDFQVSA-N. The full InChI is InChI=1S/C13H19N/c1-6-8-12(5)13(9-11(3)4)10-14-7-2/h6-8,10H,1,3,9H2,2,4-5H3/b12-8?,13-10-,14-7+.
What are the key properties of N-[(1Z)-3-methyl-2-(2-methylprop-2-enyl)hexa-1,3,5-trienyl]ethanimine?
N-[(1Z)-3-methyl-2-(2-methylprop-2-enyl)hexa-1,3,5-trienyl]ethanimine has a molecular weight of 189.30 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z)-3-methyl-2-(2-methylprop-2-enyl)hexa-1,3,5-trienyl]ethanimine is sourced from PubChem (CID 123147700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).