2-butyl-1-[2-(4-methoxyphenyl)ethynyl]-3,4-dihydro-1H-isoquinoline

C22H25NO — CID 175868010

IUPAC2-butyl-1-[2-(4-methoxyphenyl)ethynyl]-3,4-dihydro-1H-isoquinoline
SMILESCCCCN1CCc2ccccc2C1C#Cc1ccc(OC)cc1
InChIInChI=1S/C22H25NO/c1-3-4-16-23-17-15-19-7-5-6-8-21(19)22(23)14-11-18-9-12-20(24-2)13-10-18/h5-10,12-13,22H,3-4,15-17H2,1-2H3
InChIKeyRUTZCFVUDUIUFU-UHFFFAOYSA-N
MW319.45 g/mol
LogP4.45
Rot. Bonds4

About 2-butyl-1-[2-(4-methoxyphenyl)ethynyl]-3,4-dihydro-1H-isoquinoline

2-butyl-1-[2-(4-methoxyphenyl)ethynyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 175868010) has the molecular formula C22H25NO and a molecular weight of 319.45 g/mol. Its IUPAC name is 2-butyl-1-[2-(4-methoxyphenyl)ethynyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-butyl-1-[2-(4-methoxyphenyl)ethynyl]-3,4-dihydro-1H-isoquinoline
PubChem CID175868010
Molecular FormulaC22H25NO
Molecular Weight319.45 g/mol
Exact Mass319.19
IUPAC Name2-butyl-1-[2-(4-methoxyphenyl)ethynyl]-3,4-dihydro-1H-isoquinoline
SMILESCCCCN1CCc2ccccc2C1C#Cc1ccc(OC)cc1
InChIInChI=1S/C22H25NO/c1-3-4-16-23-17-15-19-7-5-6-8-21(19)22(23)14-11-18-9-12-20(24-2)13-10-18/h5-10,12-13,22H,3-4,15-17H2,1-2H3
InChIKeyRUTZCFVUDUIUFU-UHFFFAOYSA-N
XLogP4.45
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethynyl]-3,4-dihydro-1H-isoquinoline
CID 175531941
1-[(4-methoxyphenyl)methyl]-2-propyl-3,4-dihydro-1H-isoquinoline
CID 71396455
(1S)-1-hex-1-ynyl-2-phenyl-3,4-dihydro-1H-isoquinoline
CID 154718084
(1S)-1-(2-phenylethynyl)-2-[(E)-3-phenylprop-2-enyl]-3,4-dihydro-1H-isoquinoline
CID 162401061
(1S)-2-[(4-methoxyphenyl)methyl]-1-[(E)-prop-1-enyl]-3,4-dihydro-1H-isoquinoline
CID 102483415
1-butyl-2-phenyl-3,4-dihydro-1H-isoquinoline
CID 132543559
2-[(1R)-2-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]prop-2-enenitrile
CID 102289180
benzyl 1-[2-(4-phenylphenyl)ethynyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 154717927
methyl 4-[(1R)-2-benzyl-3,4-dihydro-1H-isoquinolin-1-yl]but-3-ynoate
CID 134948857
2-phenyl-1-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3,4-dihydro-1H-isoquinoline
CID 102418039
[(1R)-2-[4-(4-methoxyphenoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl] carbamate
CID 69440491
4-[3-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]benzonitrile
CID 86952146

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-[2-(4-methoxyphenyl)ethynyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-butyl-1-[2-(4-methoxyphenyl)ethynyl]-3,4-dihydro-1H-isoquinoline (CID 175868010) is 2-butyl-1-[2-(4-methoxyphenyl)ethynyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-butyl-1-[2-(4-methoxyphenyl)ethynyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-butyl-1-[2-(4-methoxyphenyl)ethynyl]-3,4-dihydro-1H-isoquinoline is CCCCN1CCc2ccccc2C1C#Cc1ccc(OC)cc1.
What is the InChIKey of 2-butyl-1-[2-(4-methoxyphenyl)ethynyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is RUTZCFVUDUIUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO/c1-3-4-16-23-17-15-19-7-5-6-8-21(19)22(23)14-11-18-9-12-20(24-2)13-10-18/h5-10,12-13,22H,3-4,15-17H2,1-2H3.
What are the key properties of 2-butyl-1-[2-(4-methoxyphenyl)ethynyl]-3,4-dihydro-1H-isoquinoline?
2-butyl-1-[2-(4-methoxyphenyl)ethynyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 319.45 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-[2-(4-methoxyphenyl)ethynyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 175868010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).