2-[3-(2,4-dichlorophenyl)prop-2-ynyl]-3,4-dihydro-1H-isoquinoline

C18H15Cl2N — CID 68919281

IUPAC2-[3-(2,4-dichlorophenyl)prop-2-ynyl]-3,4-dihydro-1H-isoquinoline
SMILESClc1ccc(C#CCN2CCc3ccccc3C2)c(Cl)c1
InChIInChI=1S/C18H15Cl2N/c19-17-8-7-15(18(20)12-17)6-3-10-21-11-9-14-4-1-2-5-16(14)13-21/h1-2,4-5,7-8,12H,9-11,13H2
InChIKeyICOLNHOPZZGZBM-UHFFFAOYSA-N
MW316.23 g/mol
LogP4.40
Rot. Bonds1

About 2-[3-(2,4-dichlorophenyl)prop-2-ynyl]-3,4-dihydro-1H-isoquinoline

2-[3-(2,4-dichlorophenyl)prop-2-ynyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 68919281) has the molecular formula C18H15Cl2N and a molecular weight of 316.23 g/mol. Its IUPAC name is 2-[3-(2,4-dichlorophenyl)prop-2-ynyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[3-(2,4-dichlorophenyl)prop-2-ynyl]-3,4-dihydro-1H-isoquinoline
PubChem CID68919281
Molecular FormulaC18H15Cl2N
Molecular Weight316.23 g/mol
Exact Mass315.06
IUPAC Name2-[3-(2,4-dichlorophenyl)prop-2-ynyl]-3,4-dihydro-1H-isoquinoline
SMILESClc1ccc(C#CCN2CCc3ccccc3C2)c(Cl)c1
InChIInChI=1S/C18H15Cl2N/c19-17-8-7-15(18(20)12-17)6-3-10-21-11-9-14-4-1-2-5-16(14)13-21/h1-2,4-5,7-8,12H,9-11,13H2
InChIKeyICOLNHOPZZGZBM-UHFFFAOYSA-N
XLogP4.40
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.23
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-(3-chlorophenyl)prop-2-ynyl]-3,4-dihydro-1H-isoquinolin-7-ol
CID 68919261
2-[3-(3-chlorophenyl)prop-2-ynyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-7-ol
CID 68917206
1-(3-bromoprop-1-ynyl)-2,4-dichlorobenzene
CID 22927093
6-chloro-2-ethyl-3,4-dihydro-1H-isoquinoline
CID 58157144
2-[2-(2,5-dichlorophenyl)sulfonylethyl]-3,4-dihydro-1H-isoquinoline
CID 8896966
3-but-2-ynyl-1,2,4,5-tetrahydro-3-benzazepine;ethane
CID 167466821
2-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethanamine
CID 82279824
3-[[5-(2,4-dichlorophenyl)furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine
CID 142697356
N-[2-(2,4-dichlorophenyl)ethyl]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 109024567
(1R)-1-(3-chlorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanol
CID 39389983
N-(5-chloro-2-fluorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 51170465
2,4-dichloro-1-(2-chloroethynyl)benzene
CID 57413219

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,4-dichlorophenyl)prop-2-ynyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[3-(2,4-dichlorophenyl)prop-2-ynyl]-3,4-dihydro-1H-isoquinoline (CID 68919281) is 2-[3-(2,4-dichlorophenyl)prop-2-ynyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[3-(2,4-dichlorophenyl)prop-2-ynyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[3-(2,4-dichlorophenyl)prop-2-ynyl]-3,4-dihydro-1H-isoquinoline is Clc1ccc(C#CCN2CCc3ccccc3C2)c(Cl)c1.
What is the InChIKey of 2-[3-(2,4-dichlorophenyl)prop-2-ynyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is ICOLNHOPZZGZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2N/c19-17-8-7-15(18(20)12-17)6-3-10-21-11-9-14-4-1-2-5-16(14)13-21/h1-2,4-5,7-8,12H,9-11,13H2.
What are the key properties of 2-[3-(2,4-dichlorophenyl)prop-2-ynyl]-3,4-dihydro-1H-isoquinoline?
2-[3-(2,4-dichlorophenyl)prop-2-ynyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 316.23 g/mol, XLogP of 4.40, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,4-dichlorophenyl)prop-2-ynyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 68919281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).