3-[[(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl]-1-methyl-2H-pyridine

C16H25N — CID 54493781

IUPAC3-[[(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl]-1-methyl-2H-pyridine
SMILESCC(C)=C[C@H]1[C@@H](CC2=CC=CN(C)C2)C1(C)C
InChIInChI=1S/C16H25N/c1-12(2)9-14-15(16(14,3)4)10-13-7-6-8-17(5)11-13/h6-9,14-15H,10-11H2,1-5H3/t14-,15+/m0/s1
InChIKeyXXQGYEBQPUPPHP-LSDHHAIUSA-N
MW231.38 g/mol
LogP4.00
Rot. Bonds3

About 3-[[(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl]-1-methyl-2H-pyridine

3-[[(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl]-1-methyl-2H-pyridine (PubChem CID 54493781) has the molecular formula C16H25N and a molecular weight of 231.38 g/mol. Its IUPAC name is 3-[[(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl]-1-methyl-2H-pyridine.

Molecular Properties

Compound Name3-[[(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl]-1-methyl-2H-pyridine
PubChem CID54493781
Molecular FormulaC16H25N
Molecular Weight231.38 g/mol
Exact Mass231.20
IUPAC Name3-[[(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl]-1-methyl-2H-pyridine
SMILESCC(C)=C[C@H]1[C@@H](CC2=CC=CN(C)C2)C1(C)C
InChIInChI=1S/C16H25N/c1-12(2)9-14-15(16(14,3)4)10-13-7-6-8-17(5)11-13/h6-9,14-15H,10-11H2,1-5H3/t14-,15+/m0/s1
InChIKeyXXQGYEBQPUPPHP-LSDHHAIUSA-N
XLogP4.00
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.38
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl]-1-methyl-2H-pyridine?
The IUPAC name of 3-[[(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl]-1-methyl-2H-pyridine (CID 54493781) is 3-[[(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl]-1-methyl-2H-pyridine.
What is the SMILES notation for 3-[[(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl]-1-methyl-2H-pyridine?
The canonical SMILES for 3-[[(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl]-1-methyl-2H-pyridine is CC(C)=C[C@H]1[C@@H](CC2=CC=CN(C)C2)C1(C)C.
What is the InChIKey of 3-[[(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl]-1-methyl-2H-pyridine?
The InChIKey is XXQGYEBQPUPPHP-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H25N/c1-12(2)9-14-15(16(14,3)4)10-13-7-6-8-17(5)11-13/h6-9,14-15H,10-11H2,1-5H3/t14-,15+/m0/s1.
What are the key properties of 3-[[(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl]-1-methyl-2H-pyridine?
3-[[(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl]-1-methyl-2H-pyridine has a molecular weight of 231.38 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl]-1-methyl-2H-pyridine is sourced from PubChem (CID 54493781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).