2-(2-methylpropyl)-3-phenyl-1-prop-2-enyl-1H-isoquinoline

C22H25N — CID 102252883

IUPAC2-(2-methylpropyl)-3-phenyl-1-prop-2-enyl-1H-isoquinoline
SMILESC=CCC1c2ccccc2C=C(c2ccccc2)N1CC(C)C
InChIInChI=1S/C22H25N/c1-4-10-21-20-14-9-8-13-19(20)15-22(23(21)16-17(2)3)18-11-6-5-7-12-18/h4-9,11-15,17,21H,1,10,16H2,2-3H3
InChIKeyUAQHABVMMKEKCJ-UHFFFAOYSA-N
MW303.45 g/mol
LogP5.77
Rot. Bonds5

About 2-(2-methylpropyl)-3-phenyl-1-prop-2-enyl-1H-isoquinoline

2-(2-methylpropyl)-3-phenyl-1-prop-2-enyl-1H-isoquinoline (PubChem CID 102252883) has the molecular formula C22H25N and a molecular weight of 303.45 g/mol. Its IUPAC name is 2-(2-methylpropyl)-3-phenyl-1-prop-2-enyl-1H-isoquinoline.

Molecular Properties

Compound Name2-(2-methylpropyl)-3-phenyl-1-prop-2-enyl-1H-isoquinoline
PubChem CID102252883
Molecular FormulaC22H25N
Molecular Weight303.45 g/mol
Exact Mass303.20
IUPAC Name2-(2-methylpropyl)-3-phenyl-1-prop-2-enyl-1H-isoquinoline
SMILESC=CCC1c2ccccc2C=C(c2ccccc2)N1CC(C)C
InChIInChI=1S/C22H25N/c1-4-10-21-20-14-9-8-13-19(20)15-22(23(21)16-17(2)3)18-11-6-5-7-12-18/h4-9,11-15,17,21H,1,10,16H2,2-3H3
InChIKeyUAQHABVMMKEKCJ-UHFFFAOYSA-N
XLogP5.77
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.45
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-phenyl-2-prop-2-enyl-1-(trichloromethyl)-1H-isoquinoline
CID 101410160
3-phenyl-1,2,4-tris(prop-2-enyl)-1H-isoquinoline
CID 101349101
(1R)-1-(nitromethyl)-3-phenyl-2-[(1S)-1-phenylethyl]-1H-isoquinoline
CID 102393345
1,2-bis(prop-2-enyl)-1H-isoquinoline
CID 15472971
1-ethenyl-3-phenyl-1H-isochromene
CID 15488576
2-phenyl-1-(2-prop-2-enoxypropan-2-yl)-1H-indene
CID 75236768
5-ethenyl-4-(2-methylpropyl)-2-phenyl-4,5-dihydro-1,3-oxazole
CID 23293163
CID 15963515
CID 15963515
[(8S,10R)-17-methyl-10-prop-2-enyl-9-azatetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaen-8-yl]mercury
CID 134970263
(3R)-1-[(1R)-1-phenylethyl]-2-propan-2-ylidene-3-prop-2-enylaziridine
CID 101249564
1-phenyl-2-(4-prop-2-enylcyclohexyl)benzene
CID 174875446
2-methylpropyl (1R,4R)-4-phenyl-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 101479039

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropyl)-3-phenyl-1-prop-2-enyl-1H-isoquinoline?
The IUPAC name of 2-(2-methylpropyl)-3-phenyl-1-prop-2-enyl-1H-isoquinoline (CID 102252883) is 2-(2-methylpropyl)-3-phenyl-1-prop-2-enyl-1H-isoquinoline.
What is the SMILES notation for 2-(2-methylpropyl)-3-phenyl-1-prop-2-enyl-1H-isoquinoline?
The canonical SMILES for 2-(2-methylpropyl)-3-phenyl-1-prop-2-enyl-1H-isoquinoline is C=CCC1c2ccccc2C=C(c2ccccc2)N1CC(C)C.
What is the InChIKey of 2-(2-methylpropyl)-3-phenyl-1-prop-2-enyl-1H-isoquinoline?
The InChIKey is UAQHABVMMKEKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N/c1-4-10-21-20-14-9-8-13-19(20)15-22(23(21)16-17(2)3)18-11-6-5-7-12-18/h4-9,11-15,17,21H,1,10,16H2,2-3H3.
What are the key properties of 2-(2-methylpropyl)-3-phenyl-1-prop-2-enyl-1H-isoquinoline?
2-(2-methylpropyl)-3-phenyl-1-prop-2-enyl-1H-isoquinoline has a molecular weight of 303.45 g/mol, XLogP of 5.77, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)-3-phenyl-1-prop-2-enyl-1H-isoquinoline is sourced from PubChem (CID 102252883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).