3-chloro-2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]benzonitrile

C19H20ClN3O — CID 133351346

IUPAC3-chloro-2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]benzonitrile
SMILESN#Cc1cccc(Cl)c1NCC(O)CN1CCc2ccccc2C1
InChIInChI=1S/C19H20ClN3O/c20-18-7-3-6-15(10-21)19(18)22-11-17(24)13-23-9-8-14-4-1-2-5-16(14)12-23/h1-7,17,22,24H,8-9,11-13H2
InChIKeyPXZBRKFRVSOECC-UHFFFAOYSA-N
MW341.84 g/mol
LogP3.04
Rot. Bonds5

About 3-chloro-2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]benzonitrile

3-chloro-2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]benzonitrile (PubChem CID 133351346) has the molecular formula C19H20ClN3O and a molecular weight of 341.84 g/mol. Its IUPAC name is 3-chloro-2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]benzonitrile.

Molecular Properties

Compound Name3-chloro-2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]benzonitrile
PubChem CID133351346
Molecular FormulaC19H20ClN3O
Molecular Weight341.84 g/mol
Exact Mass341.13
IUPAC Name3-chloro-2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]benzonitrile
SMILESN#Cc1cccc(Cl)c1NCC(O)CN1CCc2ccccc2C1
InChIInChI=1S/C19H20ClN3O/c20-18-7-3-6-15(10-21)19(18)22-11-17(24)13-23-9-8-14-4-1-2-5-16(14)12-23/h1-7,17,22,24H,8-9,11-13H2
InChIKeyPXZBRKFRVSOECC-UHFFFAOYSA-N
XLogP3.04
TPSA59.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.84
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]pyridine-3-carbonitrile
CID 94102559
4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-6,8-dimethylquinoline-3-carbonitrile
CID 133351303
(2S)-1-[(2,3-dichlorophenyl)methylamino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 38054750
5-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]pyrazine-2-carbonitrile
CID 133290981
3-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-5,6-dimethylpyridazine-4-carbonitrile
CID 94102555
(2S)-1-[(6-chloropyrazin-2-yl)amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 96528543
1-(2,6-dichloroanilino)-3-morpholin-4-ylpropan-2-ol
CID 65468625
1-(cyclopropylamino)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 43165764
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 133351341
1-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 167863025
(2S)-1-[(8-chloropyrido[3,4-d]pyrimidin-4-yl)amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 162518223
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)amino]propan-2-ol
CID 133351262

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]benzonitrile?
The IUPAC name of 3-chloro-2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]benzonitrile (CID 133351346) is 3-chloro-2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]benzonitrile.
What is the SMILES notation for 3-chloro-2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]benzonitrile?
The canonical SMILES for 3-chloro-2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]benzonitrile is N#Cc1cccc(Cl)c1NCC(O)CN1CCc2ccccc2C1.
What is the InChIKey of 3-chloro-2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]benzonitrile?
The InChIKey is PXZBRKFRVSOECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O/c20-18-7-3-6-15(10-21)19(18)22-11-17(24)13-23-9-8-14-4-1-2-5-16(14)12-23/h1-7,17,22,24H,8-9,11-13H2.
What are the key properties of 3-chloro-2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]benzonitrile?
3-chloro-2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]benzonitrile has a molecular weight of 341.84 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]benzonitrile is sourced from PubChem (CID 133351346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).