4-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]morpholine

C13H16ClN3O — CID 83017150

IUPAC4-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]morpholine
SMILESCc1ccc2c(c1)nc(CCl)n2N1CCOCC1
InChIInChI=1S/C13H16ClN3O/c1-10-2-3-12-11(8-10)15-13(9-14)17(12)16-4-6-18-7-5-16/h2-3,8H,4-7,9H2,1H3
InChIKeyONQSRABCAOPLKE-UHFFFAOYSA-N
MW265.74 g/mol
LogP2.05
Rot. Bonds2

About 4-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]morpholine

4-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]morpholine (PubChem CID 83017150) has the molecular formula C13H16ClN3O and a molecular weight of 265.74 g/mol. Its IUPAC name is 4-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]morpholine.

Molecular Properties

Compound Name4-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]morpholine
PubChem CID83017150
Molecular FormulaC13H16ClN3O
Molecular Weight265.74 g/mol
Exact Mass265.10
IUPAC Name4-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]morpholine
SMILESCc1ccc2c(c1)nc(CCl)n2N1CCOCC1
InChIInChI=1S/C13H16ClN3O/c1-10-2-3-12-11(8-10)15-13(9-14)17(12)16-4-6-18-7-5-16/h2-3,8H,4-7,9H2,1H3
InChIKeyONQSRABCAOPLKE-UHFFFAOYSA-N
XLogP2.05
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]morpholine?
The IUPAC name of 4-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]morpholine (CID 83017150) is 4-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]morpholine.
What is the SMILES notation for 4-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]morpholine?
The canonical SMILES for 4-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]morpholine is Cc1ccc2c(c1)nc(CCl)n2N1CCOCC1.
What is the InChIKey of 4-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]morpholine?
The InChIKey is ONQSRABCAOPLKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O/c1-10-2-3-12-11(8-10)15-13(9-14)17(12)16-4-6-18-7-5-16/h2-3,8H,4-7,9H2,1H3.
What are the key properties of 4-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]morpholine?
4-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]morpholine has a molecular weight of 265.74 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]morpholine is sourced from PubChem (CID 83017150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).