4-iodo-3,4,5-trimethyl-1-(1-methylpyrrolidin-3-yl)piperidine

C13H25IN2 — CID 167226853

IUPAC4-iodo-3,4,5-trimethyl-1-(1-methylpyrrolidin-3-yl)piperidine
SMILESCC1CN(C2CCN(C)C2)CC(C)C1(C)I
InChIInChI=1S/C13H25IN2/c1-10-7-16(8-11(2)13(10,3)14)12-5-6-15(4)9-12/h10-12H,5-9H2,1-4H3
InChIKeySXLLBIZBUQOANW-UHFFFAOYSA-N
MW336.26 g/mol
LogP2.47
Rot. Bonds1

About 4-iodo-3,4,5-trimethyl-1-(1-methylpyrrolidin-3-yl)piperidine

4-iodo-3,4,5-trimethyl-1-(1-methylpyrrolidin-3-yl)piperidine (PubChem CID 167226853) has the molecular formula C13H25IN2 and a molecular weight of 336.26 g/mol. Its IUPAC name is 4-iodo-3,4,5-trimethyl-1-(1-methylpyrrolidin-3-yl)piperidine.

Molecular Properties

Compound Name4-iodo-3,4,5-trimethyl-1-(1-methylpyrrolidin-3-yl)piperidine
PubChem CID167226853
Molecular FormulaC13H25IN2
Molecular Weight336.26 g/mol
Exact Mass336.11
IUPAC Name4-iodo-3,4,5-trimethyl-1-(1-methylpyrrolidin-3-yl)piperidine
SMILESCC1CN(C2CCN(C)C2)CC(C)C1(C)I
InChIInChI=1S/C13H25IN2/c1-10-7-16(8-11(2)13(10,3)14)12-5-6-15(4)9-12/h10-12H,5-9H2,1-4H3
InChIKeySXLLBIZBUQOANW-UHFFFAOYSA-N
XLogP2.47
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.26
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-1-(1-methylpyrrolidin-3-yl)piperidine
CID 126993329
2-methyl-5-(1-methylpyrrolidin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 155218522
1-methyl-4-[1-(1-methylpyrrolidin-3-yl)azetidin-3-yl]piperazine
CID 167091081
3-(3-ethylazetidin-1-yl)-1-methylpyrrolidine
CID 164846501
ethane;1-(1-methylpyrrolidin-3-yl)azepane
CID 142272859
1-[(3S)-1-methylpyrrolidin-3-yl]piperazine
CID 94910735
4-(1-methylpyrrolidin-3-yl)piperazin-1-amine
CID 177318483
4-(3-methoxyazetidin-1-yl)-1-methylpiperidine
CID 59284540
3,3-difluoro-1-[(3R)-1-methylpyrrolidin-3-yl]pyrrolidine
CID 156546245
3-(1-methylpyrrolidin-3-yl)-3,9-diazabicyclo[4.2.1]nonane
CID 115313910
3,5-dimethyl-1-(1-methylpiperidin-4-yl)piperidine
CID 2846436
(3S,4R)-4-iodo-1,3,4-trimethylpiperidine
CID 131969702

Frequently Asked Questions

What is the IUPAC name of 4-iodo-3,4,5-trimethyl-1-(1-methylpyrrolidin-3-yl)piperidine?
The IUPAC name of 4-iodo-3,4,5-trimethyl-1-(1-methylpyrrolidin-3-yl)piperidine (CID 167226853) is 4-iodo-3,4,5-trimethyl-1-(1-methylpyrrolidin-3-yl)piperidine.
What is the SMILES notation for 4-iodo-3,4,5-trimethyl-1-(1-methylpyrrolidin-3-yl)piperidine?
The canonical SMILES for 4-iodo-3,4,5-trimethyl-1-(1-methylpyrrolidin-3-yl)piperidine is CC1CN(C2CCN(C)C2)CC(C)C1(C)I.
What is the InChIKey of 4-iodo-3,4,5-trimethyl-1-(1-methylpyrrolidin-3-yl)piperidine?
The InChIKey is SXLLBIZBUQOANW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25IN2/c1-10-7-16(8-11(2)13(10,3)14)12-5-6-15(4)9-12/h10-12H,5-9H2,1-4H3.
What are the key properties of 4-iodo-3,4,5-trimethyl-1-(1-methylpyrrolidin-3-yl)piperidine?
4-iodo-3,4,5-trimethyl-1-(1-methylpyrrolidin-3-yl)piperidine has a molecular weight of 336.26 g/mol, XLogP of 2.47, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-3,4,5-trimethyl-1-(1-methylpyrrolidin-3-yl)piperidine is sourced from PubChem (CID 167226853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).