6,8-dichloro-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline;ethane

C18H21Cl2N — CID 142248458

IUPAC6,8-dichloro-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline;ethane
SMILESCC.CN1Cc2c(Cl)cc(Cl)cc2C(c2ccccc2)C1
InChIInChI=1S/C16H15Cl2N.C2H6/c1-19-9-14(11-5-3-2-4-6-11)13-7-12(17)8-16(18)15(13)10-19;1-2/h2-8,14H,9-10H2,1H3;1-2H3
InChIKeyBODGRYDHQXXXSS-UHFFFAOYSA-N
MW322.28 g/mol
LogP5.60
Rot. Bonds1

About 6,8-dichloro-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline;ethane

6,8-dichloro-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline;ethane (PubChem CID 142248458) has the molecular formula C18H21Cl2N and a molecular weight of 322.28 g/mol. Its IUPAC name is 6,8-dichloro-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline;ethane.

Molecular Properties

Compound Name6,8-dichloro-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline;ethane
PubChem CID142248458
Molecular FormulaC18H21Cl2N
Molecular Weight322.28 g/mol
Exact Mass321.11
IUPAC Name6,8-dichloro-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline;ethane
SMILESCC.CN1Cc2c(Cl)cc(Cl)cc2C(c2ccccc2)C1
InChIInChI=1S/C16H15Cl2N.C2H6/c1-19-9-14(11-5-3-2-4-6-11)13-7-12(17)8-16(18)15(13)10-19;1-2/h2-8,14H,9-10H2,1H3;1-2H3
InChIKeyBODGRYDHQXXXSS-UHFFFAOYSA-N
XLogP5.60
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.28
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6,8-dichloro-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline;ethane?
The IUPAC name of 6,8-dichloro-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline;ethane (CID 142248458) is 6,8-dichloro-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline;ethane.
What is the SMILES notation for 6,8-dichloro-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline;ethane?
The canonical SMILES for 6,8-dichloro-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline;ethane is CC.CN1Cc2c(Cl)cc(Cl)cc2C(c2ccccc2)C1.
What is the InChIKey of 6,8-dichloro-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline;ethane?
The InChIKey is BODGRYDHQXXXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2N.C2H6/c1-19-9-14(11-5-3-2-4-6-11)13-7-12(17)8-16(18)15(13)10-19;1-2/h2-8,14H,9-10H2,1H3;1-2H3.
What are the key properties of 6,8-dichloro-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline;ethane?
6,8-dichloro-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline;ethane has a molecular weight of 322.28 g/mol, XLogP of 5.60, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dichloro-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline;ethane is sourced from PubChem (CID 142248458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).