N-[(Z)-1-(1,2,3,6-tetrahydropyridin-5-yl)but-1-en-3-ynyl]propan-1-imine

C12H16N2 — CID 143003977

IUPACN-[(Z)-1-(1,2,3,6-tetrahydropyridin-5-yl)but-1-en-3-ynyl]propan-1-imine
SMILESC#C/C=C(\N=C\CC)C1=CCCNC1
InChIInChI=1S/C12H16N2/c1-3-6-12(14-8-4-2)11-7-5-9-13-10-11/h1,6-8,13H,4-5,9-10H2,2H3/b12-6-,14-8+
InChIKeyHIKVSSXCEIOXEY-VAFXGQJBSA-N
MW188.27 g/mol
LogP1.90
Rot. Bonds3

About N-[(Z)-1-(1,2,3,6-tetrahydropyridin-5-yl)but-1-en-3-ynyl]propan-1-imine

N-[(Z)-1-(1,2,3,6-tetrahydropyridin-5-yl)but-1-en-3-ynyl]propan-1-imine (PubChem CID 143003977) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is N-[(Z)-1-(1,2,3,6-tetrahydropyridin-5-yl)but-1-en-3-ynyl]propan-1-imine.

Molecular Properties

Compound NameN-[(Z)-1-(1,2,3,6-tetrahydropyridin-5-yl)but-1-en-3-ynyl]propan-1-imine
PubChem CID143003977
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC NameN-[(Z)-1-(1,2,3,6-tetrahydropyridin-5-yl)but-1-en-3-ynyl]propan-1-imine
SMILESC#C/C=C(\N=C\CC)C1=CCCNC1
InChIInChI=1S/C12H16N2/c1-3-6-12(14-8-4-2)11-7-5-9-13-10-11/h1,6-8,13H,4-5,9-10H2,2H3/b12-6-,14-8+
InChIKeyHIKVSSXCEIOXEY-VAFXGQJBSA-N
XLogP1.90
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N'-[4-(fluoromethyl)-2,7-dihydroazocin-5-yl]-N,N'-dimethylpropane-1,3-diamine
CID 174194532
2,3-di(ethylidene)-N-(3-methylbutan-2-yl)pyridin-4-amine
CID 91148771
2-butan-2-ylidene-3-ethylidene-N-methylpyridin-4-amine
CID 91502715
N-[(1Z)-1-[(5Z)-5-ethylidene-1,2-dihydropyridin-6-ylidene]ethyl]butan-1-imine
CID 118124176
3-methyl-6,7,8,9-tetrahydro-3H-pyrido[4,3-b]azepine
CID 123521363
(3Z)-N-ethyl-2-methylidene-3-[(2Z)-penta-2,4-dienylidene]pyridin-4-amine
CID 138601574
(4Z)-5-methyl-3-methylidene-6-methylimino-N-propylhexa-1,4-dien-2-amine
CID 139438549
2-(4,6-Dimethyl-1,2-dihydropyridin-2-yl)ethanimine
CID 143125324
(5E,6E)-2-methyl-6-(2-methylprop-2-enylidene)-5-propylidene-1,2-dihydropyrimidine
CID 143256511
ethane;(6E)-2-methyl-5-methylidene-6-(2-methylprop-2-enylidene)-1,2-dihydropyrimidine
CID 143256786
ethane;(2E,3Z)-3-ethylidene-N-methyl-2-prop-2-enylidenepyridin-4-amine
CID 143278267
3,3-Dimethyl-6,7,8,9-tetrahydropyrido[4,3-b]azepine;ethane
CID 143533126

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(1,2,3,6-tetrahydropyridin-5-yl)but-1-en-3-ynyl]propan-1-imine?
The IUPAC name of N-[(Z)-1-(1,2,3,6-tetrahydropyridin-5-yl)but-1-en-3-ynyl]propan-1-imine (CID 143003977) is N-[(Z)-1-(1,2,3,6-tetrahydropyridin-5-yl)but-1-en-3-ynyl]propan-1-imine.
What is the SMILES notation for N-[(Z)-1-(1,2,3,6-tetrahydropyridin-5-yl)but-1-en-3-ynyl]propan-1-imine?
The canonical SMILES for N-[(Z)-1-(1,2,3,6-tetrahydropyridin-5-yl)but-1-en-3-ynyl]propan-1-imine is C#C/C=C(\N=C\CC)C1=CCCNC1.
What is the InChIKey of N-[(Z)-1-(1,2,3,6-tetrahydropyridin-5-yl)but-1-en-3-ynyl]propan-1-imine?
The InChIKey is HIKVSSXCEIOXEY-VAFXGQJBSA-N. The full InChI is InChI=1S/C12H16N2/c1-3-6-12(14-8-4-2)11-7-5-9-13-10-11/h1,6-8,13H,4-5,9-10H2,2H3/b12-6-,14-8+.
What are the key properties of N-[(Z)-1-(1,2,3,6-tetrahydropyridin-5-yl)but-1-en-3-ynyl]propan-1-imine?
N-[(Z)-1-(1,2,3,6-tetrahydropyridin-5-yl)but-1-en-3-ynyl]propan-1-imine has a molecular weight of 188.27 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(1,2,3,6-tetrahydropyridin-5-yl)but-1-en-3-ynyl]propan-1-imine is sourced from PubChem (CID 143003977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).