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

C11H21N — CID 146324331

IUPAC2-[(E)-3,3-dimethylbut-1-enyl]-4-methylpyrrolidine
SMILESCC1CNC(/C=C/C(C)(C)C)C1
InChIInChI=1S/C11H21N/c1-9-7-10(12-8-9)5-6-11(2,3)4/h5-6,9-10,12H,7-8H2,1-4H3/b6-5+
InChIKeyNFYMBRZXPOLCBS-AATRIKPKSA-N
MW167.30 g/mol
LogP2.59
Rot. Bonds1

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

2-[(E)-3,3-dimethylbut-1-enyl]-4-methylpyrrolidine (PubChem CID 146324331) has the molecular formula C11H21N and a molecular weight of 167.30 g/mol. Its IUPAC name is 2-[(E)-3,3-dimethylbut-1-enyl]-4-methylpyrrolidine.

Molecular Properties

Compound Name2-[(E)-3,3-dimethylbut-1-enyl]-4-methylpyrrolidine
PubChem CID146324331
Molecular FormulaC11H21N
Molecular Weight167.30 g/mol
Exact Mass167.17
IUPAC Name2-[(E)-3,3-dimethylbut-1-enyl]-4-methylpyrrolidine
SMILESCC1CNC(/C=C/C(C)(C)C)C1
InChIInChI=1S/C11H21N/c1-9-7-10(12-8-9)5-6-11(2,3)4/h5-6,9-10,12H,7-8H2,1-4H3/b6-5+
InChIKeyNFYMBRZXPOLCBS-AATRIKPKSA-N
XLogP2.59
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.30
LogP ≤ 52.59
H-Bond Donors ≤ 51
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 2-[(E)-3,3-dimethylbut-1-enyl]-4-methylpyrrolidine?
The IUPAC name of 2-[(E)-3,3-dimethylbut-1-enyl]-4-methylpyrrolidine (CID 146324331) is 2-[(E)-3,3-dimethylbut-1-enyl]-4-methylpyrrolidine.
What is the SMILES notation for 2-[(E)-3,3-dimethylbut-1-enyl]-4-methylpyrrolidine?
The canonical SMILES for 2-[(E)-3,3-dimethylbut-1-enyl]-4-methylpyrrolidine is CC1CNC(/C=C/C(C)(C)C)C1.
What is the InChIKey of 2-[(E)-3,3-dimethylbut-1-enyl]-4-methylpyrrolidine?
The InChIKey is NFYMBRZXPOLCBS-AATRIKPKSA-N. The full InChI is InChI=1S/C11H21N/c1-9-7-10(12-8-9)5-6-11(2,3)4/h5-6,9-10,12H,7-8H2,1-4H3/b6-5+.
What are the key properties of 2-[(E)-3,3-dimethylbut-1-enyl]-4-methylpyrrolidine?
2-[(E)-3,3-dimethylbut-1-enyl]-4-methylpyrrolidine has a molecular weight of 167.30 g/mol, XLogP of 2.59, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3,3-dimethylbut-1-enyl]-4-methylpyrrolidine is sourced from PubChem (CID 146324331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).