3-(chloromethyl)-3-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]pyrrolidine

C12H23ClN2 — CID 164647895

IUPAC3-(chloromethyl)-3-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]pyrrolidine
SMILESCN1CCC(CN2CCC(C)(CCl)C2)C1
InChIInChI=1S/C12H23ClN2/c1-12(9-13)4-6-15(10-12)8-11-3-5-14(2)7-11/h11H,3-10H2,1-2H3
InChIKeyISEHAXWVSZXVOT-UHFFFAOYSA-N
MW230.78 g/mol
LogP1.89
Rot. Bonds3

About 3-(chloromethyl)-3-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]pyrrolidine

3-(chloromethyl)-3-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]pyrrolidine (PubChem CID 164647895) has the molecular formula C12H23ClN2 and a molecular weight of 230.78 g/mol. Its IUPAC name is 3-(chloromethyl)-3-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]pyrrolidine.

Molecular Properties

Compound Name3-(chloromethyl)-3-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]pyrrolidine
PubChem CID164647895
Molecular FormulaC12H23ClN2
Molecular Weight230.78 g/mol
Exact Mass230.15
IUPAC Name3-(chloromethyl)-3-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]pyrrolidine
SMILESCN1CCC(CN2CCC(C)(CCl)C2)C1
InChIInChI=1S/C12H23ClN2/c1-12(9-13)4-6-15(10-12)8-11-3-5-14(2)7-11/h11H,3-10H2,1-2H3
InChIKeyISEHAXWVSZXVOT-UHFFFAOYSA-N
XLogP1.89
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.78
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,3-dimethyl-1-[(1-methylpyrrolidin-3-yl)methyl]-1,4-diazepane
CID 64944982
3-[[3-(aziridin-1-ylmethyl)azetidin-1-yl]methyl]-1-methylpyrrolidine
CID 91076438
2-[[(3S)-1-methylpyrrolidin-3-yl]methyl]-7-propan-2-yl-2,7-diazaspiro[3.5]nonane
CID 174168119
1-[(1-methylazetidin-3-yl)methyl]-4-[(1-methylpiperidin-4-yl)methyl]piperazine
CID 169319865
ethane;6-[(1-methylpiperidin-4-yl)methyl]-2,6-diazaspiro[3.4]octane
CID 171641866
ethane;7-[(1-fluoropyrrolidin-3-yl)methyl]-2-methyl-2,7-diazaspiro[3.5]nonane
CID 156836674
2,3a-dimethyl-5-[(1-methylpiperidin-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole
CID 167009734
1-[(1-methylpyrrolidin-3-yl)methyl]piperidin-4-one
CID 60854921
6-methyl-2-[(1-methylpiperidin-4-yl)methyl]-2,6-diazaspiro[3.3]heptane
CID 156719594
3-ethyl-3-methyl-1-[(1-methylpiperidin-3-yl)methyl]piperazine
CID 64953729
[1-[(1-methylpyrrolidin-3-yl)methyl]piperidin-3-yl]methanamine
CID 156595342
2-methyl-7-[(1-methylpiperidin-4-yl)methyl]-7-azaspiro[3.5]nonane
CID 167091118

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-3-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]pyrrolidine?
The IUPAC name of 3-(chloromethyl)-3-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]pyrrolidine (CID 164647895) is 3-(chloromethyl)-3-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]pyrrolidine.
What is the SMILES notation for 3-(chloromethyl)-3-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]pyrrolidine?
The canonical SMILES for 3-(chloromethyl)-3-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]pyrrolidine is CN1CCC(CN2CCC(C)(CCl)C2)C1.
What is the InChIKey of 3-(chloromethyl)-3-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]pyrrolidine?
The InChIKey is ISEHAXWVSZXVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23ClN2/c1-12(9-13)4-6-15(10-12)8-11-3-5-14(2)7-11/h11H,3-10H2,1-2H3.
What are the key properties of 3-(chloromethyl)-3-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]pyrrolidine?
3-(chloromethyl)-3-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]pyrrolidine has a molecular weight of 230.78 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-3-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]pyrrolidine is sourced from PubChem (CID 164647895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).