2-[3-(4-chlorophenyl)propyl]-7-ethyl-3,4-dihydro-1H-isoquinoline

C20H24ClN — CID 110456814

IUPAC2-[3-(4-chlorophenyl)propyl]-7-ethyl-3,4-dihydro-1H-isoquinoline
SMILESCCc1ccc2c(c1)CN(CCCc1ccc(Cl)cc1)CC2
InChIInChI=1S/C20H24ClN/c1-2-16-5-8-18-11-13-22(15-19(18)14-16)12-3-4-17-6-9-20(21)10-7-17/h5-10,14H,2-4,11-13,15H2,1H3
InChIKeyCFEXTJRIWGSGQI-UHFFFAOYSA-N
MW313.87 g/mol
LogP4.89
Rot. Bonds5

About 2-[3-(4-chlorophenyl)propyl]-7-ethyl-3,4-dihydro-1H-isoquinoline

2-[3-(4-chlorophenyl)propyl]-7-ethyl-3,4-dihydro-1H-isoquinoline (PubChem CID 110456814) has the molecular formula C20H24ClN and a molecular weight of 313.87 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)propyl]-7-ethyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)propyl]-7-ethyl-3,4-dihydro-1H-isoquinoline
PubChem CID110456814
Molecular FormulaC20H24ClN
Molecular Weight313.87 g/mol
Exact Mass313.16
IUPAC Name2-[3-(4-chlorophenyl)propyl]-7-ethyl-3,4-dihydro-1H-isoquinoline
SMILESCCc1ccc2c(c1)CN(CCCc1ccc(Cl)cc1)CC2
InChIInChI=1S/C20H24ClN/c1-2-16-5-8-18-11-13-22(15-19(18)14-16)12-3-4-17-6-9-20(21)10-7-17/h5-10,14H,2-4,11-13,15H2,1H3
InChIKeyCFEXTJRIWGSGQI-UHFFFAOYSA-N
XLogP4.89
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.87
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)propyl]-7-ethyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[3-(4-chlorophenyl)propyl]-7-ethyl-3,4-dihydro-1H-isoquinoline (CID 110456814) is 2-[3-(4-chlorophenyl)propyl]-7-ethyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[3-(4-chlorophenyl)propyl]-7-ethyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[3-(4-chlorophenyl)propyl]-7-ethyl-3,4-dihydro-1H-isoquinoline is CCc1ccc2c(c1)CN(CCCc1ccc(Cl)cc1)CC2.
What is the InChIKey of 2-[3-(4-chlorophenyl)propyl]-7-ethyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is CFEXTJRIWGSGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN/c1-2-16-5-8-18-11-13-22(15-19(18)14-16)12-3-4-17-6-9-20(21)10-7-17/h5-10,14H,2-4,11-13,15H2,1H3.
What are the key properties of 2-[3-(4-chlorophenyl)propyl]-7-ethyl-3,4-dihydro-1H-isoquinoline?
2-[3-(4-chlorophenyl)propyl]-7-ethyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 313.87 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)propyl]-7-ethyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 110456814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).