7-(4-chloro-2-propan-2-ylphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline

C19H22ClN — CID 172543647

IUPAC7-(4-chloro-2-propan-2-ylphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline
SMILESCC(C)c1cc(Cl)ccc1-c1ccc2c(c1)CN(C)CC2
InChIInChI=1S/C19H22ClN/c1-13(2)19-11-17(20)6-7-18(19)15-5-4-14-8-9-21(3)12-16(14)10-15/h4-7,10-11,13H,8-9,12H2,1-3H3
InChIKeyDCPJYJSGVVLTBG-UHFFFAOYSA-N
MW299.85 g/mol
LogP5.12
Rot. Bonds2

About 7-(4-chloro-2-propan-2-ylphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline

7-(4-chloro-2-propan-2-ylphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline (PubChem CID 172543647) has the molecular formula C19H22ClN and a molecular weight of 299.85 g/mol. Its IUPAC name is 7-(4-chloro-2-propan-2-ylphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name7-(4-chloro-2-propan-2-ylphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline
PubChem CID172543647
Molecular FormulaC19H22ClN
Molecular Weight299.85 g/mol
Exact Mass299.14
IUPAC Name7-(4-chloro-2-propan-2-ylphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline
SMILESCC(C)c1cc(Cl)ccc1-c1ccc2c(c1)CN(C)CC2
InChIInChI=1S/C19H22ClN/c1-13(2)19-11-17(20)6-7-18(19)15-5-4-14-8-9-21(3)12-16(14)10-15/h4-7,10-11,13H,8-9,12H2,1-3H3
InChIKeyDCPJYJSGVVLTBG-UHFFFAOYSA-N
XLogP5.12
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.85
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7-(4-chloro-2-propan-2-ylphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 7-(4-chloro-2-propan-2-ylphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline (CID 172543647) is 7-(4-chloro-2-propan-2-ylphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 7-(4-chloro-2-propan-2-ylphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 7-(4-chloro-2-propan-2-ylphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline is CC(C)c1cc(Cl)ccc1-c1ccc2c(c1)CN(C)CC2.
What is the InChIKey of 7-(4-chloro-2-propan-2-ylphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is DCPJYJSGVVLTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN/c1-13(2)19-11-17(20)6-7-18(19)15-5-4-14-8-9-21(3)12-16(14)10-15/h4-7,10-11,13H,8-9,12H2,1-3H3.
What are the key properties of 7-(4-chloro-2-propan-2-ylphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline?
7-(4-chloro-2-propan-2-ylphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 299.85 g/mol, XLogP of 5.12, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chloro-2-propan-2-ylphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 172543647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).