3-(3-hydroxypropylamino)-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile

C19H21N3O — CID 658238

IUPAC3-(3-hydroxypropylamino)-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
SMILESN#Cc1c(NCCCO)nc(-c2ccccc2)c2c1CCCC2
InChIInChI=1S/C19H21N3O/c20-13-17-15-9-4-5-10-16(15)18(14-7-2-1-3-8-14)22-19(17)21-11-6-12-23/h1-3,7-8,23H,4-6,9-12H2,(H,21,22)
InChIKeySHWWLGCEVAESST-UHFFFAOYSA-N
MW307.40 g/mol
LogP3.29
Rot. Bonds5

About 3-(3-hydroxypropylamino)-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile

3-(3-hydroxypropylamino)-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (PubChem CID 658238) has the molecular formula C19H21N3O and a molecular weight of 307.40 g/mol. Its IUPAC name is 3-(3-hydroxypropylamino)-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile.

Molecular Properties

Compound Name3-(3-hydroxypropylamino)-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
PubChem CID658238
Molecular FormulaC19H21N3O
Molecular Weight307.40 g/mol
Exact Mass307.17
IUPAC Name3-(3-hydroxypropylamino)-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
SMILESN#Cc1c(NCCCO)nc(-c2ccccc2)c2c1CCCC2
InChIInChI=1S/C19H21N3O/c20-13-17-15-9-4-5-10-16(15)18(14-7-2-1-3-8-14)22-19(17)21-11-6-12-23/h1-3,7-8,23H,4-6,9-12H2,(H,21,22)
InChIKeySHWWLGCEVAESST-UHFFFAOYSA-N
XLogP3.29
TPSA68.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-((2-Hydroxyethyl)amino)-1-propyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
CID 4526926
7-benzyl-1-(benzylamino)-3-(3-hydroxypropylamino)-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile
CID 657663
2-(4-Hydroxypiperidin-1-yl)-8-methylquinoline-3-carbonitrile
CID 1454284
1-Butyl-3-(2-hydroxyethylamino)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
CID 2914707
1-Ethyl-3-(2-hydroxyethylamino)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
CID 3695410
3-(2-Hydroxyethylamino)-1-propan-2-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
CID 3797618
3-(Benzylamino)-1-propyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
CID 749177
3-(Benzylamino)-1-isopropyl-5,6,7,8-tetrahydro-4-isoquinolinecarbonitrile
CID 797798
2-[4-(3,4-Dihydro-1H-isoquinolin-2-yl)-6-methyl-pyridin-2-ylamino]-ethanol
CID 9835485
2-[2-(3,4-Dihydro-1H-isoquinolin-2-yl)-6-methyl-pyridin-4-ylamino]-ethanol
CID 9921863
3-Methyl-1-(pentan-3-ylamino)isoquinoline-4-carbonitrile
CID 132916644
3-(benzylamino)-7-ethyl-1-(2-hydroxyethylamino)-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile
CID 658662

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxypropylamino)-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The IUPAC name of 3-(3-hydroxypropylamino)-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (CID 658238) is 3-(3-hydroxypropylamino)-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile.
What is the SMILES notation for 3-(3-hydroxypropylamino)-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The canonical SMILES for 3-(3-hydroxypropylamino)-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile is N#Cc1c(NCCCO)nc(-c2ccccc2)c2c1CCCC2.
What is the InChIKey of 3-(3-hydroxypropylamino)-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The InChIKey is SHWWLGCEVAESST-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O/c20-13-17-15-9-4-5-10-16(15)18(14-7-2-1-3-8-14)22-19(17)21-11-6-12-23/h1-3,7-8,23H,4-6,9-12H2,(H,21,22).
What are the key properties of 3-(3-hydroxypropylamino)-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
3-(3-hydroxypropylamino)-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile has a molecular weight of 307.40 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxypropylamino)-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile is sourced from PubChem (CID 658238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).