2-(chloromethyl)-4-phenylmethoxy-3-propan-2-ylquinoline

C20H20ClNO — CID 59527542

IUPAC2-(chloromethyl)-4-phenylmethoxy-3-propan-2-ylquinoline
SMILESCC(C)c1c(CCl)nc2ccccc2c1OCc1ccccc1
InChIInChI=1S/C20H20ClNO/c1-14(2)19-18(12-21)22-17-11-7-6-10-16(17)20(19)23-13-15-8-4-3-5-9-15/h3-11,14H,12-13H2,1-2H3
InChIKeySRBLHULBQZPJRE-UHFFFAOYSA-N
MW325.84 g/mol
LogP5.68
Rot. Bonds5

About 2-(chloromethyl)-4-phenylmethoxy-3-propan-2-ylquinoline

2-(chloromethyl)-4-phenylmethoxy-3-propan-2-ylquinoline (PubChem CID 59527542) has the molecular formula C20H20ClNO and a molecular weight of 325.84 g/mol. Its IUPAC name is 2-(chloromethyl)-4-phenylmethoxy-3-propan-2-ylquinoline.

Molecular Properties

Compound Name2-(chloromethyl)-4-phenylmethoxy-3-propan-2-ylquinoline
PubChem CID59527542
Molecular FormulaC20H20ClNO
Molecular Weight325.84 g/mol
Exact Mass325.12
IUPAC Name2-(chloromethyl)-4-phenylmethoxy-3-propan-2-ylquinoline
SMILESCC(C)c1c(CCl)nc2ccccc2c1OCc1ccccc1
InChIInChI=1S/C20H20ClNO/c1-14(2)19-18(12-21)22-17-11-7-6-10-16(17)20(19)23-13-15-8-4-3-5-9-15/h3-11,14H,12-13H2,1-2H3
InChIKeySRBLHULBQZPJRE-UHFFFAOYSA-N
XLogP5.68
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.84
LogP ≤ 55.68
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)-4-phenylmethoxy-3-propan-2-ylquinoline?
The IUPAC name of 2-(chloromethyl)-4-phenylmethoxy-3-propan-2-ylquinoline (CID 59527542) is 2-(chloromethyl)-4-phenylmethoxy-3-propan-2-ylquinoline.
What is the SMILES notation for 2-(chloromethyl)-4-phenylmethoxy-3-propan-2-ylquinoline?
The canonical SMILES for 2-(chloromethyl)-4-phenylmethoxy-3-propan-2-ylquinoline is CC(C)c1c(CCl)nc2ccccc2c1OCc1ccccc1.
What is the InChIKey of 2-(chloromethyl)-4-phenylmethoxy-3-propan-2-ylquinoline?
The InChIKey is SRBLHULBQZPJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO/c1-14(2)19-18(12-21)22-17-11-7-6-10-16(17)20(19)23-13-15-8-4-3-5-9-15/h3-11,14H,12-13H2,1-2H3.
What are the key properties of 2-(chloromethyl)-4-phenylmethoxy-3-propan-2-ylquinoline?
2-(chloromethyl)-4-phenylmethoxy-3-propan-2-ylquinoline has a molecular weight of 325.84 g/mol, XLogP of 5.68, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-4-phenylmethoxy-3-propan-2-ylquinoline is sourced from PubChem (CID 59527542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).