2,3-dimethyl-5-pentyl-3,4-dihydropyridine

C12H21N — CID 90804373

IUPAC2,3-dimethyl-5-pentyl-3,4-dihydropyridine
SMILESCCCCCC1=CN=C(C)C(C)C1
InChIInChI=1S/C12H21N/c1-4-5-6-7-12-8-10(2)11(3)13-9-12/h9-10H,4-8H2,1-3H3
InChIKeyLKMZVOXVQUXFDE-UHFFFAOYSA-N
MW179.31 g/mol
LogP3.95
Rot. Bonds4

About 2,3-dimethyl-5-pentyl-3,4-dihydropyridine

2,3-dimethyl-5-pentyl-3,4-dihydropyridine (PubChem CID 90804373) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is 2,3-dimethyl-5-pentyl-3,4-dihydropyridine.

Molecular Properties

Compound Name2,3-dimethyl-5-pentyl-3,4-dihydropyridine
PubChem CID90804373
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name2,3-dimethyl-5-pentyl-3,4-dihydropyridine
SMILESCCCCCC1=CN=C(C)C(C)C1
InChIInChI=1S/C12H21N/c1-4-5-6-7-12-8-10(2)11(3)13-9-12/h9-10H,4-8H2,1-3H3
InChIKeyLKMZVOXVQUXFDE-UHFFFAOYSA-N
XLogP3.95
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(2-Fluoro-2-methylpropyl)-3-methyl-3,4-dihydropyridine
CID 141419498
2-Propan-2-yl-5-(trifluoromethyl)-3,4-dihydropyridine
CID 145484033
2-(1-Fluoroethyl)-5-(2-methylpropyl)-3,4-dihydropyridine
CID 170274335
3-ethyl-2-(fluoromethyl)-N-methylnon-1-en-4-imine
CID 143491190
5-Propan-2-yl-2-(trifluoromethyl)-3,4-dihydropyridine
CID 148760586
4-Cyclooctyl-5-methyl-3,4-dihydropyridine
CID 56982808
4-Cyclohexyl-5-methyl-3,4-dihydropyridine
CID 57010115
2-tert-butyl-4-propan-2-yl-3H-pyrrole
CID 58490892
2,4-ditert-butyl-3H-pyrrole
CID 59825006
2,4-di(propan-2-yl)-3H-pyrrole
CID 60102688
2,3,5-Trimethyl-3,4-dihydropyridine
CID 70334290
1,4-Dimethyl-4a,5,6,7,8,9,10,11,12,12a-decahydrocyclodeca[c]pyridine
CID 71135169

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-5-pentyl-3,4-dihydropyridine?
The IUPAC name of 2,3-dimethyl-5-pentyl-3,4-dihydropyridine (CID 90804373) is 2,3-dimethyl-5-pentyl-3,4-dihydropyridine.
What is the SMILES notation for 2,3-dimethyl-5-pentyl-3,4-dihydropyridine?
The canonical SMILES for 2,3-dimethyl-5-pentyl-3,4-dihydropyridine is CCCCCC1=CN=C(C)C(C)C1.
What is the InChIKey of 2,3-dimethyl-5-pentyl-3,4-dihydropyridine?
The InChIKey is LKMZVOXVQUXFDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N/c1-4-5-6-7-12-8-10(2)11(3)13-9-12/h9-10H,4-8H2,1-3H3.
What are the key properties of 2,3-dimethyl-5-pentyl-3,4-dihydropyridine?
2,3-dimethyl-5-pentyl-3,4-dihydropyridine has a molecular weight of 179.31 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-5-pentyl-3,4-dihydropyridine is sourced from PubChem (CID 90804373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).