2-(cyclopropylamino)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butanenitrile

C16H21N3 — CID 63027911

IUPAC2-(cyclopropylamino)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butanenitrile
SMILESN#CC(CCN1CCc2ccccc2C1)NC1CC1
InChIInChI=1S/C16H21N3/c17-11-16(18-15-5-6-15)8-10-19-9-7-13-3-1-2-4-14(13)12-19/h1-4,15-16,18H,5-10,12H2
InChIKeyKAFJPHUWPUYKEB-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.08
Rot. Bonds5

About 2-(cyclopropylamino)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butanenitrile

2-(cyclopropylamino)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butanenitrile (PubChem CID 63027911) has the molecular formula C16H21N3 and a molecular weight of 255.36 g/mol. Its IUPAC name is 2-(cyclopropylamino)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butanenitrile.

Molecular Properties

Compound Name2-(cyclopropylamino)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butanenitrile
PubChem CID63027911
Molecular FormulaC16H21N3
Molecular Weight255.36 g/mol
Exact Mass255.17
IUPAC Name2-(cyclopropylamino)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butanenitrile
SMILESN#CC(CCN1CCc2ccccc2C1)NC1CC1
InChIInChI=1S/C16H21N3/c17-11-16(18-15-5-6-15)8-10-19-9-7-13-3-1-2-4-14(13)12-19/h1-4,15-16,18H,5-10,12H2
InChIKeyKAFJPHUWPUYKEB-UHFFFAOYSA-N
XLogP2.08
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(cyclopropylamino)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoate
CID 63028394
2-(cyclopropylamino)-4-(3,4-dihydro-2H-quinolin-1-yl)butanenitrile
CID 55142937
2-(cyclopropylamino)-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanenitrile
CID 55159850
5-(3,4-dihydro-1H-isoquinolin-2-yl)pentanenitrile
CID 60684058
2-(3-methylbutyl)-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 3029138
(2R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butan-2-amine
CID 93302066
(2R)-2-amino-4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoic acid
CID 142349412
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexanamine
CID 60743974
1-(cyclopropylamino)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 43165764
(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanenitrile
CID 39161361
2-(cyclopropylamino)-4-[3-(diethylamino)pyrrolidin-1-yl]butanenitrile
CID 63165674
2-(cyclopropylamino)-3-phenylpropanenitrile
CID 43151723

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butanenitrile?
The IUPAC name of 2-(cyclopropylamino)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butanenitrile (CID 63027911) is 2-(cyclopropylamino)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butanenitrile.
What is the SMILES notation for 2-(cyclopropylamino)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butanenitrile?
The canonical SMILES for 2-(cyclopropylamino)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butanenitrile is N#CC(CCN1CCc2ccccc2C1)NC1CC1.
What is the InChIKey of 2-(cyclopropylamino)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butanenitrile?
The InChIKey is KAFJPHUWPUYKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3/c17-11-16(18-15-5-6-15)8-10-19-9-7-13-3-1-2-4-14(13)12-19/h1-4,15-16,18H,5-10,12H2.
What are the key properties of 2-(cyclopropylamino)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butanenitrile?
2-(cyclopropylamino)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butanenitrile has a molecular weight of 255.36 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butanenitrile is sourced from PubChem (CID 63027911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).