2-(chloromethyl)-1-(2-methoxycyclohexyl)pyrrolidine

C12H22ClNO — CID 130587033

IUPAC2-(chloromethyl)-1-(2-methoxycyclohexyl)pyrrolidine
SMILESCOC1CCCCC1N1CCCC1CCl
InChIInChI=1S/C12H22ClNO/c1-15-12-7-3-2-6-11(12)14-8-4-5-10(14)9-13/h10-12H,2-9H2,1H3
InChIKeyKAVUYKDKWTWVAZ-UHFFFAOYSA-N
MW231.77 g/mol
LogP2.65
Rot. Bonds3

About 2-(chloromethyl)-1-(2-methoxycyclohexyl)pyrrolidine

2-(chloromethyl)-1-(2-methoxycyclohexyl)pyrrolidine (PubChem CID 130587033) has the molecular formula C12H22ClNO and a molecular weight of 231.77 g/mol. Its IUPAC name is 2-(chloromethyl)-1-(2-methoxycyclohexyl)pyrrolidine.

Molecular Properties

Compound Name2-(chloromethyl)-1-(2-methoxycyclohexyl)pyrrolidine
PubChem CID130587033
Molecular FormulaC12H22ClNO
Molecular Weight231.77 g/mol
Exact Mass231.14
IUPAC Name2-(chloromethyl)-1-(2-methoxycyclohexyl)pyrrolidine
SMILESCOC1CCCCC1N1CCCC1CCl
InChIInChI=1S/C12H22ClNO/c1-15-12-7-3-2-6-11(12)14-8-4-5-10(14)9-13/h10-12H,2-9H2,1H3
InChIKeyKAVUYKDKWTWVAZ-UHFFFAOYSA-N
XLogP2.65
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.77
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1-(2-methoxycyclohexyl)pyrrolidine?
The IUPAC name of 2-(chloromethyl)-1-(2-methoxycyclohexyl)pyrrolidine (CID 130587033) is 2-(chloromethyl)-1-(2-methoxycyclohexyl)pyrrolidine.
What is the SMILES notation for 2-(chloromethyl)-1-(2-methoxycyclohexyl)pyrrolidine?
The canonical SMILES for 2-(chloromethyl)-1-(2-methoxycyclohexyl)pyrrolidine is COC1CCCCC1N1CCCC1CCl.
What is the InChIKey of 2-(chloromethyl)-1-(2-methoxycyclohexyl)pyrrolidine?
The InChIKey is KAVUYKDKWTWVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClNO/c1-15-12-7-3-2-6-11(12)14-8-4-5-10(14)9-13/h10-12H,2-9H2,1H3.
What are the key properties of 2-(chloromethyl)-1-(2-methoxycyclohexyl)pyrrolidine?
2-(chloromethyl)-1-(2-methoxycyclohexyl)pyrrolidine has a molecular weight of 231.77 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-(2-methoxycyclohexyl)pyrrolidine is sourced from PubChem (CID 130587033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).