2-[(3-hydroxy-3-phenylbutyl)amino]quinoline-6-carbonitrile

C20H19N3O — CID 133495701

IUPAC2-[(3-hydroxy-3-phenylbutyl)amino]quinoline-6-carbonitrile
SMILESCC(O)(CCNc1ccc2cc(C#N)ccc2n1)c1ccccc1
InChIInChI=1S/C20H19N3O/c1-20(24,17-5-3-2-4-6-17)11-12-22-19-10-8-16-13-15(14-21)7-9-18(16)23-19/h2-10,13,24H,11-12H2,1H3,(H,22,23)
InChIKeyDTTBYYJXWVIEHD-UHFFFAOYSA-N
MW317.39 g/mol
LogP3.82
Rot. Bonds5

About 2-[(3-hydroxy-3-phenylbutyl)amino]quinoline-6-carbonitrile

2-[(3-hydroxy-3-phenylbutyl)amino]quinoline-6-carbonitrile (PubChem CID 133495701) has the molecular formula C20H19N3O and a molecular weight of 317.39 g/mol. Its IUPAC name is 2-[(3-hydroxy-3-phenylbutyl)amino]quinoline-6-carbonitrile.

Molecular Properties

Compound Name2-[(3-hydroxy-3-phenylbutyl)amino]quinoline-6-carbonitrile
PubChem CID133495701
Molecular FormulaC20H19N3O
Molecular Weight317.39 g/mol
Exact Mass317.15
IUPAC Name2-[(3-hydroxy-3-phenylbutyl)amino]quinoline-6-carbonitrile
SMILESCC(O)(CCNc1ccc2cc(C#N)ccc2n1)c1ccccc1
InChIInChI=1S/C20H19N3O/c1-20(24,17-5-3-2-4-6-17)11-12-22-19-10-8-16-13-15(14-21)7-9-18(16)23-19/h2-10,13,24H,11-12H2,1H3,(H,22,23)
InChIKeyDTTBYYJXWVIEHD-UHFFFAOYSA-N
XLogP3.82
TPSA68.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(ethylamino)propylamino]quinoline-6-carbonitrile
CID 142873933
2-[(2-methoxyphenyl)methylamino]quinoline-6-carbonitrile
CID 68577120
2-(2-imidazol-1-ylethylamino)quinoline-6-carbonitrile
CID 75505975
4-(2-hydroxy-4-phenylbutan-2-yl)benzonitrile
CID 115481593
2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]quinoline-6-carbonitrile
CID 133444982
4-[(5-nitro-2-pyridinyl)amino]-2-phenylbutan-2-ol
CID 133495647
3-chloro-5-[(3-hydroxy-3-phenylbutyl)amino]-1,2-thiazole-4-carbonitrile
CID 133495653
methyl 3-[[(6-cyanoquinolin-2-yl)amino]methyl]-4-fluorobenzoate
CID 133449651
2-fluoro-6-[(3-hydroxy-3-phenylbutyl)amino]benzonitrile
CID 133495669
2-benzyl-3-hydroxyquinoline-7-carbonitrile
CID 18182238
2-[[1-(furan-2-yl)-3-hydroxypropyl]amino]quinoline-6-carbonitrile
CID 133493791
4-[[2-(difluoromethyl)quinazolin-4-yl]amino]-2-phenylbutan-2-ol
CID 133495767

Frequently Asked Questions

What is the IUPAC name of 2-[(3-hydroxy-3-phenylbutyl)amino]quinoline-6-carbonitrile?
The IUPAC name of 2-[(3-hydroxy-3-phenylbutyl)amino]quinoline-6-carbonitrile (CID 133495701) is 2-[(3-hydroxy-3-phenylbutyl)amino]quinoline-6-carbonitrile.
What is the SMILES notation for 2-[(3-hydroxy-3-phenylbutyl)amino]quinoline-6-carbonitrile?
The canonical SMILES for 2-[(3-hydroxy-3-phenylbutyl)amino]quinoline-6-carbonitrile is CC(O)(CCNc1ccc2cc(C#N)ccc2n1)c1ccccc1.
What is the InChIKey of 2-[(3-hydroxy-3-phenylbutyl)amino]quinoline-6-carbonitrile?
The InChIKey is DTTBYYJXWVIEHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O/c1-20(24,17-5-3-2-4-6-17)11-12-22-19-10-8-16-13-15(14-21)7-9-18(16)23-19/h2-10,13,24H,11-12H2,1H3,(H,22,23).
What are the key properties of 2-[(3-hydroxy-3-phenylbutyl)amino]quinoline-6-carbonitrile?
2-[(3-hydroxy-3-phenylbutyl)amino]quinoline-6-carbonitrile has a molecular weight of 317.39 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-hydroxy-3-phenylbutyl)amino]quinoline-6-carbonitrile is sourced from PubChem (CID 133495701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).