6-[(1S)-2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl]hexanenitrile

C21H24N2 — CID 134953498

IUPAC6-[(1S)-2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl]hexanenitrile
SMILESN#CCCCCC[C@H]1c2ccccc2CCN1c1ccccc1
InChIInChI=1S/C21H24N2/c22-16-9-2-1-6-14-21-20-13-8-7-10-18(20)15-17-23(21)19-11-4-3-5-12-19/h3-5,7-8,10-13,21H,1-2,6,9,14-15,17H2/t21-/m0/s1
InChIKeyDMSOKJUVLHHJKZ-NRFANRHFSA-N
MW304.44 g/mol
LogP5.26
Rot. Bonds6

About 6-[(1S)-2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl]hexanenitrile

6-[(1S)-2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl]hexanenitrile (PubChem CID 134953498) has the molecular formula C21H24N2 and a molecular weight of 304.44 g/mol. Its IUPAC name is 6-[(1S)-2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl]hexanenitrile.

Molecular Properties

Compound Name6-[(1S)-2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl]hexanenitrile
PubChem CID134953498
Molecular FormulaC21H24N2
Molecular Weight304.44 g/mol
Exact Mass304.19
IUPAC Name6-[(1S)-2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl]hexanenitrile
SMILESN#CCCCCC[C@H]1c2ccccc2CCN1c1ccccc1
InChIInChI=1S/C21H24N2/c22-16-9-2-1-6-14-21-20-13-8-7-10-18(20)15-17-23(21)19-11-4-3-5-12-19/h3-5,7-8,10-13,21H,1-2,6,9,14-15,17H2/t21-/m0/s1
InChIKeyDMSOKJUVLHHJKZ-NRFANRHFSA-N
XLogP5.26
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.44
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-2-phenyl-3,4-dihydro-1H-isoquinoline
CID 132543559
1-(fluoromethyl)-2-phenyl-3,4-dihydro-1H-isoquinoline
CID 156774963
1-bromo-2-phenyl-3,4-dihydro-1H-isoquinoline
CID 146165240
3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propanenitrile
CID 10848103
(1S)-1-pentyl-2-[(1S)-1-phenylethyl]-3,4-dihydro-1H-isoquinoline
CID 132517305
S-tert-butyl 2-(2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)ethanethioate
CID 135000085
5-(3,4-dihydro-1H-isoquinolin-2-yl)pentanenitrile
CID 60684058
(1S)-1-hex-1-ynyl-2-phenyl-3,4-dihydro-1H-isoquinoline
CID 154718084
1-(4-fluorophenyl)-2-(2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)ethanone
CID 132503091
2-[4-(difluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonitrile
CID 77105727
1-(2-methylbutan-2-yl)-2-phenyl-3,4-dihydro-1H-isoquinoline
CID 162415451
1-(nitromethyl)-2-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline
CID 102280738

Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl]hexanenitrile?
The IUPAC name of 6-[(1S)-2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl]hexanenitrile (CID 134953498) is 6-[(1S)-2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl]hexanenitrile.
What is the SMILES notation for 6-[(1S)-2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl]hexanenitrile?
The canonical SMILES for 6-[(1S)-2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl]hexanenitrile is N#CCCCCC[C@H]1c2ccccc2CCN1c1ccccc1.
What is the InChIKey of 6-[(1S)-2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl]hexanenitrile?
The InChIKey is DMSOKJUVLHHJKZ-NRFANRHFSA-N. The full InChI is InChI=1S/C21H24N2/c22-16-9-2-1-6-14-21-20-13-8-7-10-18(20)15-17-23(21)19-11-4-3-5-12-19/h3-5,7-8,10-13,21H,1-2,6,9,14-15,17H2/t21-/m0/s1.
What are the key properties of 6-[(1S)-2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl]hexanenitrile?
6-[(1S)-2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl]hexanenitrile has a molecular weight of 304.44 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S)-2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl]hexanenitrile is sourced from PubChem (CID 134953498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).