2-[(E)-2,3-dimethylbut-1-enyl]-4-methyl-2,3-dihydropyridine

C12H19N — CID 59887795

IUPAC2-[(E)-2,3-dimethylbut-1-enyl]-4-methyl-2,3-dihydropyridine
SMILESCC1=CC=NC(/C=C(\C)C(C)C)C1
InChIInChI=1S/C12H19N/c1-9(2)11(4)8-12-7-10(3)5-6-13-12/h5-6,8-9,12H,7H2,1-4H3/b11-8+
InChIKeyRFYPLPBGDCVJFA-DHZHZOJOSA-N
MW177.29 g/mol
LogP3.38
Rot. Bonds2

About 2-[(E)-2,3-dimethylbut-1-enyl]-4-methyl-2,3-dihydropyridine

2-[(E)-2,3-dimethylbut-1-enyl]-4-methyl-2,3-dihydropyridine (PubChem CID 59887795) has the molecular formula C12H19N and a molecular weight of 177.29 g/mol. Its IUPAC name is 2-[(E)-2,3-dimethylbut-1-enyl]-4-methyl-2,3-dihydropyridine.

Molecular Properties

Compound Name2-[(E)-2,3-dimethylbut-1-enyl]-4-methyl-2,3-dihydropyridine
PubChem CID59887795
Molecular FormulaC12H19N
Molecular Weight177.29 g/mol
Exact Mass177.15
IUPAC Name2-[(E)-2,3-dimethylbut-1-enyl]-4-methyl-2,3-dihydropyridine
SMILESCC1=CC=NC(/C=C(\C)C(C)C)C1
InChIInChI=1S/C12H19N/c1-9(2)11(4)8-12-7-10(3)5-6-13-12/h5-6,8-9,12H,7H2,1-4H3/b11-8+
InChIKeyRFYPLPBGDCVJFA-DHZHZOJOSA-N
XLogP3.38
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,3-Diethyl-2,3-dihydropyridine
CID 53814937
(S,e)-5-(2-methylbutylidene)-2,3,4,5-tetrahydropyridine
CID 129849200
2-Ethyl-3,5-dimethyl-2,3-dihydropyridine
CID 12478339
2,4-Dimethyl-2,3-dihydropyridine
CID 53803640
2,3,4-Trimethyl-2,3-dihydropyridine
CID 53836102
3-Ethyl-3,5,8,8a-tetrahydroquinoline
CID 53980454
3,5-Diethyl-2,5-dihydropyridine
CID 57046703
3,5-Diethyl-2-propyl-2,5-dihydropyridine
CID 57118688
2,3-Diethyl-2,5-dihydropyridine
CID 57226784
2-Propan-2-yl-2,5-dihydropyridine
CID 57314007
5,7a-dihydro-4aH-cyclopenta[b]pyridine
CID 58270246
2,3-Di(propan-2-yl)-2,3-dihydropyridine
CID 59427901

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2,3-dimethylbut-1-enyl]-4-methyl-2,3-dihydropyridine?
The IUPAC name of 2-[(E)-2,3-dimethylbut-1-enyl]-4-methyl-2,3-dihydropyridine (CID 59887795) is 2-[(E)-2,3-dimethylbut-1-enyl]-4-methyl-2,3-dihydropyridine.
What is the SMILES notation for 2-[(E)-2,3-dimethylbut-1-enyl]-4-methyl-2,3-dihydropyridine?
The canonical SMILES for 2-[(E)-2,3-dimethylbut-1-enyl]-4-methyl-2,3-dihydropyridine is CC1=CC=NC(/C=C(\C)C(C)C)C1.
What is the InChIKey of 2-[(E)-2,3-dimethylbut-1-enyl]-4-methyl-2,3-dihydropyridine?
The InChIKey is RFYPLPBGDCVJFA-DHZHZOJOSA-N. The full InChI is InChI=1S/C12H19N/c1-9(2)11(4)8-12-7-10(3)5-6-13-12/h5-6,8-9,12H,7H2,1-4H3/b11-8+.
What are the key properties of 2-[(E)-2,3-dimethylbut-1-enyl]-4-methyl-2,3-dihydropyridine?
2-[(E)-2,3-dimethylbut-1-enyl]-4-methyl-2,3-dihydropyridine has a molecular weight of 177.29 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2,3-dimethylbut-1-enyl]-4-methyl-2,3-dihydropyridine is sourced from PubChem (CID 59887795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).