1-(4-chlorophenyl)-4,4-dimethyl-2,3-dihydro-1H-isoquinoline

C17H18ClN — CID 82026848

IUPAC1-(4-chlorophenyl)-4,4-dimethyl-2,3-dihydro-1H-isoquinoline
SMILESCC1(C)CNC(c2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C17H18ClN/c1-17(2)11-19-16(12-7-9-13(18)10-8-12)14-5-3-4-6-15(14)17/h3-10,16,19H,11H2,1-2H3
InChIKeyCKGVZKKQBSBOHD-UHFFFAOYSA-N
MW271.79 g/mol
LogP4.31
Rot. Bonds1

About 1-(4-chlorophenyl)-4,4-dimethyl-2,3-dihydro-1H-isoquinoline

1-(4-chlorophenyl)-4,4-dimethyl-2,3-dihydro-1H-isoquinoline (PubChem CID 82026848) has the molecular formula C17H18ClN and a molecular weight of 271.79 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4,4-dimethyl-2,3-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4,4-dimethyl-2,3-dihydro-1H-isoquinoline
PubChem CID82026848
Molecular FormulaC17H18ClN
Molecular Weight271.79 g/mol
Exact Mass271.11
IUPAC Name1-(4-chlorophenyl)-4,4-dimethyl-2,3-dihydro-1H-isoquinoline
SMILESCC1(C)CNC(c2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C17H18ClN/c1-17(2)11-19-16(12-7-9-13(18)10-8-12)14-5-3-4-6-15(14)17/h3-10,16,19H,11H2,1-2H3
InChIKeyCKGVZKKQBSBOHD-UHFFFAOYSA-N
XLogP4.31
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.79
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4,4-dimethyl-2,3-dihydro-1H-isoquinoline?
The IUPAC name of 1-(4-chlorophenyl)-4,4-dimethyl-2,3-dihydro-1H-isoquinoline (CID 82026848) is 1-(4-chlorophenyl)-4,4-dimethyl-2,3-dihydro-1H-isoquinoline.
What is the SMILES notation for 1-(4-chlorophenyl)-4,4-dimethyl-2,3-dihydro-1H-isoquinoline?
The canonical SMILES for 1-(4-chlorophenyl)-4,4-dimethyl-2,3-dihydro-1H-isoquinoline is CC1(C)CNC(c2ccc(Cl)cc2)c2ccccc21.
What is the InChIKey of 1-(4-chlorophenyl)-4,4-dimethyl-2,3-dihydro-1H-isoquinoline?
The InChIKey is CKGVZKKQBSBOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN/c1-17(2)11-19-16(12-7-9-13(18)10-8-12)14-5-3-4-6-15(14)17/h3-10,16,19H,11H2,1-2H3.
What are the key properties of 1-(4-chlorophenyl)-4,4-dimethyl-2,3-dihydro-1H-isoquinoline?
1-(4-chlorophenyl)-4,4-dimethyl-2,3-dihydro-1H-isoquinoline has a molecular weight of 271.79 g/mol, XLogP of 4.31, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4,4-dimethyl-2,3-dihydro-1H-isoquinoline is sourced from PubChem (CID 82026848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).