2-[3-(hydroxymethyl)pentan-3-ylamino]quinoline-4-carbonitrile

C16H19N3O — CID 63884076

IUPAC2-[3-(hydroxymethyl)pentan-3-ylamino]quinoline-4-carbonitrile
SMILESCCC(CC)(CO)Nc1cc(C#N)c2ccccc2n1
InChIInChI=1S/C16H19N3O/c1-3-16(4-2,11-20)19-15-9-12(10-17)13-7-5-6-8-14(13)18-15/h5-9,20H,3-4,11H2,1-2H3,(H,18,19)
InChIKeyMZDVZFYNOGEBSG-UHFFFAOYSA-N
MW269.35 g/mol
LogP3.07
Rot. Bonds5

About 2-[3-(hydroxymethyl)pentan-3-ylamino]quinoline-4-carbonitrile

2-[3-(hydroxymethyl)pentan-3-ylamino]quinoline-4-carbonitrile (PubChem CID 63884076) has the molecular formula C16H19N3O and a molecular weight of 269.35 g/mol. Its IUPAC name is 2-[3-(hydroxymethyl)pentan-3-ylamino]quinoline-4-carbonitrile.

Molecular Properties

Compound Name2-[3-(hydroxymethyl)pentan-3-ylamino]quinoline-4-carbonitrile
PubChem CID63884076
Molecular FormulaC16H19N3O
Molecular Weight269.35 g/mol
Exact Mass269.15
IUPAC Name2-[3-(hydroxymethyl)pentan-3-ylamino]quinoline-4-carbonitrile
SMILESCCC(CC)(CO)Nc1cc(C#N)c2ccccc2n1
InChIInChI=1S/C16H19N3O/c1-3-16(4-2,11-20)19-15-9-12(10-17)13-7-5-6-8-14(13)18-15/h5-9,20H,3-4,11H2,1-2H3,(H,18,19)
InChIKeyMZDVZFYNOGEBSG-UHFFFAOYSA-N
XLogP3.07
TPSA68.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-cyanoquinolin-2-yl)amino]-2-ethylbutanoic acid
CID 79814524
2-[(1-hydroxy-3-methylbutan-2-yl)amino]quinoline-4-carbonitrile
CID 79249281
2-[(1-amino-2,4-dimethylpentan-2-yl)amino]quinoline-4-carbonitrile
CID 115310050
2-anilinoquinoline-4-carbonitrile
CID 63884486
2-(2,3,3-trimethylbutylamino)quinoline-4-carbonitrile
CID 83142408
6-chloro-2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]quinoline-4-carbonitrile
CID 133429186
2-[2-(trifluoromethylsulfanyl)ethylamino]quinoline-4-carbonitrile
CID 102809256
2-[[1-(hydroxymethyl)cyclopropyl]methylamino]quinoline-4-carbonitrile
CID 79479205
2-(4-methylpentan-2-ylamino)quinoline-4-carbonitrile
CID 63884068
2-[(4-cyanoquinolin-2-yl)amino]acetamide
CID 63883869
2-(1-cyclobutylethylamino)quinoline-4-carbonitrile
CID 115766655
2-(hexan-2-ylamino)quinoline-4-carbonitrile
CID 63886594

Frequently Asked Questions

What is the IUPAC name of 2-[3-(hydroxymethyl)pentan-3-ylamino]quinoline-4-carbonitrile?
The IUPAC name of 2-[3-(hydroxymethyl)pentan-3-ylamino]quinoline-4-carbonitrile (CID 63884076) is 2-[3-(hydroxymethyl)pentan-3-ylamino]quinoline-4-carbonitrile.
What is the SMILES notation for 2-[3-(hydroxymethyl)pentan-3-ylamino]quinoline-4-carbonitrile?
The canonical SMILES for 2-[3-(hydroxymethyl)pentan-3-ylamino]quinoline-4-carbonitrile is CCC(CC)(CO)Nc1cc(C#N)c2ccccc2n1.
What is the InChIKey of 2-[3-(hydroxymethyl)pentan-3-ylamino]quinoline-4-carbonitrile?
The InChIKey is MZDVZFYNOGEBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O/c1-3-16(4-2,11-20)19-15-9-12(10-17)13-7-5-6-8-14(13)18-15/h5-9,20H,3-4,11H2,1-2H3,(H,18,19).
What are the key properties of 2-[3-(hydroxymethyl)pentan-3-ylamino]quinoline-4-carbonitrile?
2-[3-(hydroxymethyl)pentan-3-ylamino]quinoline-4-carbonitrile has a molecular weight of 269.35 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(hydroxymethyl)pentan-3-ylamino]quinoline-4-carbonitrile is sourced from PubChem (CID 63884076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).