5-(3,4-dihydro-1H-isoquinolin-2-yl)pentanenitrile

C14H18N2 — CID 60684058

IUPAC5-(3,4-dihydro-1H-isoquinolin-2-yl)pentanenitrile
SMILESN#CCCCCN1CCc2ccccc2C1
InChIInChI=1S/C14H18N2/c15-9-4-1-5-10-16-11-8-13-6-2-3-7-14(13)12-16/h2-3,6-7H,1,4-5,8,10-12H2
InChIKeyWHRAYPCXYVUMNB-UHFFFAOYSA-N
MW214.31 g/mol
LogP2.74
Rot. Bonds4

About 5-(3,4-dihydro-1H-isoquinolin-2-yl)pentanenitrile

5-(3,4-dihydro-1H-isoquinolin-2-yl)pentanenitrile (PubChem CID 60684058) has the molecular formula C14H18N2 and a molecular weight of 214.31 g/mol. Its IUPAC name is 5-(3,4-dihydro-1H-isoquinolin-2-yl)pentanenitrile.

Molecular Properties

Compound Name5-(3,4-dihydro-1H-isoquinolin-2-yl)pentanenitrile
PubChem CID60684058
Molecular FormulaC14H18N2
Molecular Weight214.31 g/mol
Exact Mass214.15
IUPAC Name5-(3,4-dihydro-1H-isoquinolin-2-yl)pentanenitrile
SMILESN#CCCCCN1CCc2ccccc2C1
InChIInChI=1S/C14H18N2/c15-9-4-1-5-10-16-11-8-13-6-2-3-7-14(13)12-16/h2-3,6-7H,1,4-5,8,10-12H2
InChIKeyWHRAYPCXYVUMNB-UHFFFAOYSA-N
XLogP2.74
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 52.74
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

2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3,4-dihydro-1H-isoquinoline;dihydrobromide
CID 131883166
4-(1,3-dihydroisoindol-2-yl)butanenitrile
CID 62205378
2-pentyl-3,4-dihydro-1H-isoquinoline
CID 24138
2-(6-chlorohexyl)-3,4-dihydro-1H-isoquinoline
CID 62227824
4-(3,4-dihydro-1H-isoquinolin-2-yl)butan-1-amine;hydrochloride
CID 68962885
2-undecyl-3,4-dihydro-1H-isoquinoline
CID 76900260
2-(6-methylheptyl)-3,4-dihydro-1H-isoquinoline
CID 59001097
4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoyl chloride
CID 39255656
2-(3-isocyanopropyl)-3,4-dihydro-1H-isoquinoline
CID 3340858
6-(3,4-dihydro-1H-isoquinolin-2-yl)hexanamide;hydrochloride
CID 21092218
4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropyl)butan-1-amine
CID 55070080
(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanenitrile
CID 39161361

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dihydro-1H-isoquinolin-2-yl)pentanenitrile?
The IUPAC name of 5-(3,4-dihydro-1H-isoquinolin-2-yl)pentanenitrile (CID 60684058) is 5-(3,4-dihydro-1H-isoquinolin-2-yl)pentanenitrile.
What is the SMILES notation for 5-(3,4-dihydro-1H-isoquinolin-2-yl)pentanenitrile?
The canonical SMILES for 5-(3,4-dihydro-1H-isoquinolin-2-yl)pentanenitrile is N#CCCCCN1CCc2ccccc2C1.
What is the InChIKey of 5-(3,4-dihydro-1H-isoquinolin-2-yl)pentanenitrile?
The InChIKey is WHRAYPCXYVUMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2/c15-9-4-1-5-10-16-11-8-13-6-2-3-7-14(13)12-16/h2-3,6-7H,1,4-5,8,10-12H2.
What are the key properties of 5-(3,4-dihydro-1H-isoquinolin-2-yl)pentanenitrile?
5-(3,4-dihydro-1H-isoquinolin-2-yl)pentanenitrile has a molecular weight of 214.31 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dihydro-1H-isoquinolin-2-yl)pentanenitrile is sourced from PubChem (CID 60684058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).