1-(1-chloro-2-methyl-1-phenylpropyl)isoquinoline

C19H18ClN — CID 163213075

IUPAC1-(1-chloro-2-methyl-1-phenylpropyl)isoquinoline
SMILESCC(C)C(Cl)(c1ccccc1)c1nccc2ccccc12
InChIInChI=1S/C19H18ClN/c1-14(2)19(20,16-9-4-3-5-10-16)18-17-11-7-6-8-15(17)12-13-21-18/h3-14H,1-2H3
InChIKeyXPIQIUXWDAQZNQ-UHFFFAOYSA-N
MW295.81 g/mol
LogP5.37
Rot. Bonds3

About 1-(1-chloro-2-methyl-1-phenylpropyl)isoquinoline

1-(1-chloro-2-methyl-1-phenylpropyl)isoquinoline (PubChem CID 163213075) has the molecular formula C19H18ClN and a molecular weight of 295.81 g/mol. Its IUPAC name is 1-(1-chloro-2-methyl-1-phenylpropyl)isoquinoline.

Molecular Properties

Compound Name1-(1-chloro-2-methyl-1-phenylpropyl)isoquinoline
PubChem CID163213075
Molecular FormulaC19H18ClN
Molecular Weight295.81 g/mol
Exact Mass295.11
IUPAC Name1-(1-chloro-2-methyl-1-phenylpropyl)isoquinoline
SMILESCC(C)C(Cl)(c1ccccc1)c1nccc2ccccc12
InChIInChI=1S/C19H18ClN/c1-14(2)19(20,16-9-4-3-5-10-16)18-17-11-7-6-8-15(17)12-13-21-18/h3-14H,1-2H3
InChIKeyXPIQIUXWDAQZNQ-UHFFFAOYSA-N
XLogP5.37
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.81
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-(1-chloro-2-methyl-1-phenylpropyl)isoquinoline?
The IUPAC name of 1-(1-chloro-2-methyl-1-phenylpropyl)isoquinoline (CID 163213075) is 1-(1-chloro-2-methyl-1-phenylpropyl)isoquinoline.
What is the SMILES notation for 1-(1-chloro-2-methyl-1-phenylpropyl)isoquinoline?
The canonical SMILES for 1-(1-chloro-2-methyl-1-phenylpropyl)isoquinoline is CC(C)C(Cl)(c1ccccc1)c1nccc2ccccc12.
What is the InChIKey of 1-(1-chloro-2-methyl-1-phenylpropyl)isoquinoline?
The InChIKey is XPIQIUXWDAQZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN/c1-14(2)19(20,16-9-4-3-5-10-16)18-17-11-7-6-8-15(17)12-13-21-18/h3-14H,1-2H3.
What are the key properties of 1-(1-chloro-2-methyl-1-phenylpropyl)isoquinoline?
1-(1-chloro-2-methyl-1-phenylpropyl)isoquinoline has a molecular weight of 295.81 g/mol, XLogP of 5.37, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-chloro-2-methyl-1-phenylpropyl)isoquinoline is sourced from PubChem (CID 163213075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).