1-(4-chlorophenyl)-3-ethyl-5,7-dimethyl-1,2,3,4-tetrahydroisoquinoline

C19H22ClN — CID 83970687

IUPAC1-(4-chlorophenyl)-3-ethyl-5,7-dimethyl-1,2,3,4-tetrahydroisoquinoline
SMILESCCC1Cc2c(C)cc(C)cc2C(c2ccc(Cl)cc2)N1
InChIInChI=1S/C19H22ClN/c1-4-16-11-17-13(3)9-12(2)10-18(17)19(21-16)14-5-7-15(20)8-6-14/h5-10,16,19,21H,4,11H2,1-3H3
InChIKeyIASXOTMYMHNWIT-UHFFFAOYSA-N
MW299.85 g/mol
LogP4.97
Rot. Bonds2

About 1-(4-chlorophenyl)-3-ethyl-5,7-dimethyl-1,2,3,4-tetrahydroisoquinoline

1-(4-chlorophenyl)-3-ethyl-5,7-dimethyl-1,2,3,4-tetrahydroisoquinoline (PubChem CID 83970687) has the molecular formula C19H22ClN and a molecular weight of 299.85 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-ethyl-5,7-dimethyl-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-ethyl-5,7-dimethyl-1,2,3,4-tetrahydroisoquinoline
PubChem CID83970687
Molecular FormulaC19H22ClN
Molecular Weight299.85 g/mol
Exact Mass299.14
IUPAC Name1-(4-chlorophenyl)-3-ethyl-5,7-dimethyl-1,2,3,4-tetrahydroisoquinoline
SMILESCCC1Cc2c(C)cc(C)cc2C(c2ccc(Cl)cc2)N1
InChIInChI=1S/C19H22ClN/c1-4-16-11-17-13(3)9-12(2)10-18(17)19(21-16)14-5-7-15(20)8-6-14/h5-10,16,19,21H,4,11H2,1-3H3
InChIKeyIASXOTMYMHNWIT-UHFFFAOYSA-N
XLogP4.97
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.85
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-ethyl-5,7-dimethyl-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 1-(4-chlorophenyl)-3-ethyl-5,7-dimethyl-1,2,3,4-tetrahydroisoquinoline (CID 83970687) is 1-(4-chlorophenyl)-3-ethyl-5,7-dimethyl-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 1-(4-chlorophenyl)-3-ethyl-5,7-dimethyl-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 1-(4-chlorophenyl)-3-ethyl-5,7-dimethyl-1,2,3,4-tetrahydroisoquinoline is CCC1Cc2c(C)cc(C)cc2C(c2ccc(Cl)cc2)N1.
What is the InChIKey of 1-(4-chlorophenyl)-3-ethyl-5,7-dimethyl-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is IASXOTMYMHNWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN/c1-4-16-11-17-13(3)9-12(2)10-18(17)19(21-16)14-5-7-15(20)8-6-14/h5-10,16,19,21H,4,11H2,1-3H3.
What are the key properties of 1-(4-chlorophenyl)-3-ethyl-5,7-dimethyl-1,2,3,4-tetrahydroisoquinoline?
1-(4-chlorophenyl)-3-ethyl-5,7-dimethyl-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 299.85 g/mol, XLogP of 4.97, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-ethyl-5,7-dimethyl-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 83970687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).