3-(2-cyclohexa-1,5-dien-1-yl-3-methyl-2,3-dihydropyridin-5-yl)-N-methylpropan-1-imine

C16H22N2 — CID 137435393

IUPAC3-(2-cyclohexa-1,5-dien-1-yl-3-methyl-2,3-dihydropyridin-5-yl)-N-methylpropan-1-imine
SMILESC/N=C/CCC1=CC(C)C(C2=CCCC=C2)N=C1
InChIInChI=1S/C16H22N2/c1-13-11-14(7-6-10-17-2)12-18-16(13)15-8-4-3-5-9-15/h4,8-13,16H,3,5-7H2,1-2H3/b17-10+
InChIKeyIOGWPRVVYSTJIO-LICLKQGHSA-N
MW242.37 g/mol
LogP3.76
Rot. Bonds4

About 3-(2-cyclohexa-1,5-dien-1-yl-3-methyl-2,3-dihydropyridin-5-yl)-N-methylpropan-1-imine

3-(2-cyclohexa-1,5-dien-1-yl-3-methyl-2,3-dihydropyridin-5-yl)-N-methylpropan-1-imine (PubChem CID 137435393) has the molecular formula C16H22N2 and a molecular weight of 242.37 g/mol. Its IUPAC name is 3-(2-cyclohexa-1,5-dien-1-yl-3-methyl-2,3-dihydropyridin-5-yl)-N-methylpropan-1-imine.

Molecular Properties

Compound Name3-(2-cyclohexa-1,5-dien-1-yl-3-methyl-2,3-dihydropyridin-5-yl)-N-methylpropan-1-imine
PubChem CID137435393
Molecular FormulaC16H22N2
Molecular Weight242.37 g/mol
Exact Mass242.18
IUPAC Name3-(2-cyclohexa-1,5-dien-1-yl-3-methyl-2,3-dihydropyridin-5-yl)-N-methylpropan-1-imine
SMILESC/N=C/CCC1=CC(C)C(C2=CCCC=C2)N=C1
InChIInChI=1S/C16H22N2/c1-13-11-14(7-6-10-17-2)12-18-16(13)15-8-4-3-5-9-15/h4,8-13,16H,3,5-7H2,1-2H3/b17-10+
InChIKeyIOGWPRVVYSTJIO-LICLKQGHSA-N
XLogP3.76
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.37
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclohexa-1,5-dien-1-yl-3-methyl-2,3-dihydropyridin-5-yl)-N-methylpropan-1-imine?
The IUPAC name of 3-(2-cyclohexa-1,5-dien-1-yl-3-methyl-2,3-dihydropyridin-5-yl)-N-methylpropan-1-imine (CID 137435393) is 3-(2-cyclohexa-1,5-dien-1-yl-3-methyl-2,3-dihydropyridin-5-yl)-N-methylpropan-1-imine.
What is the SMILES notation for 3-(2-cyclohexa-1,5-dien-1-yl-3-methyl-2,3-dihydropyridin-5-yl)-N-methylpropan-1-imine?
The canonical SMILES for 3-(2-cyclohexa-1,5-dien-1-yl-3-methyl-2,3-dihydropyridin-5-yl)-N-methylpropan-1-imine is C/N=C/CCC1=CC(C)C(C2=CCCC=C2)N=C1.
What is the InChIKey of 3-(2-cyclohexa-1,5-dien-1-yl-3-methyl-2,3-dihydropyridin-5-yl)-N-methylpropan-1-imine?
The InChIKey is IOGWPRVVYSTJIO-LICLKQGHSA-N. The full InChI is InChI=1S/C16H22N2/c1-13-11-14(7-6-10-17-2)12-18-16(13)15-8-4-3-5-9-15/h4,8-13,16H,3,5-7H2,1-2H3/b17-10+.
What are the key properties of 3-(2-cyclohexa-1,5-dien-1-yl-3-methyl-2,3-dihydropyridin-5-yl)-N-methylpropan-1-imine?
3-(2-cyclohexa-1,5-dien-1-yl-3-methyl-2,3-dihydropyridin-5-yl)-N-methylpropan-1-imine has a molecular weight of 242.37 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclohexa-1,5-dien-1-yl-3-methyl-2,3-dihydropyridin-5-yl)-N-methylpropan-1-imine is sourced from PubChem (CID 137435393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).