6-[[(2S)-1-hydroxybutan-2-yl]amino]isoquinoline-1-carbonitrile

C14H15N3O — CID 125482349

IUPAC6-[[(2S)-1-hydroxybutan-2-yl]amino]isoquinoline-1-carbonitrile
SMILESCC[C@@H](CO)Nc1ccc2c(C#N)nccc2c1
InChIInChI=1S/C14H15N3O/c1-2-11(9-18)17-12-3-4-13-10(7-12)5-6-16-14(13)8-15/h3-7,11,17-18H,2,9H2,1H3/t11-/m0/s1
InChIKeyMHMLYXGZJDKYNZ-NSHDSACASA-N
MW241.29 g/mol
LogP2.29
Rot. Bonds4

About 6-[[(2S)-1-hydroxybutan-2-yl]amino]isoquinoline-1-carbonitrile

6-[[(2S)-1-hydroxybutan-2-yl]amino]isoquinoline-1-carbonitrile (PubChem CID 125482349) has the molecular formula C14H15N3O and a molecular weight of 241.29 g/mol. Its IUPAC name is 6-[[(2S)-1-hydroxybutan-2-yl]amino]isoquinoline-1-carbonitrile.

Molecular Properties

Compound Name6-[[(2S)-1-hydroxybutan-2-yl]amino]isoquinoline-1-carbonitrile
PubChem CID125482349
Molecular FormulaC14H15N3O
Molecular Weight241.29 g/mol
Exact Mass241.12
IUPAC Name6-[[(2S)-1-hydroxybutan-2-yl]amino]isoquinoline-1-carbonitrile
SMILESCC[C@@H](CO)Nc1ccc2c(C#N)nccc2c1
InChIInChI=1S/C14H15N3O/c1-2-11(9-18)17-12-3-4-13-10(7-12)5-6-16-14(13)8-15/h3-7,11,17-18H,2,9H2,1H3/t11-/m0/s1
InChIKeyMHMLYXGZJDKYNZ-NSHDSACASA-N
XLogP2.29
TPSA68.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-[[(2R)-3-hydroxy-2-methylpropyl]amino]isoquinoline-1-carbonitrile
CID 129387206
6-[[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]amino]isoquinoline-1-carbonitrile;6-[[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-methylamino]isoquinoline-1-carbonitrile;6-[[(2R)-1-hydroxypropan-2-yl]amino]isoquinoline-1-carbonitrile;6-[[(2R)-1-hydroxypropan-2-yl]-methylamino]isoquinoline-1-carbonitrile;6-[methyl-[(2R)-1-oxopropan-2-yl]amino]isoquinoline-1-carbonitrile
CID 161071792
formaldehyde;6-[methyl(pentan-2-yl)amino]isoquinoline-1-carbonitrile
CID 144639160
2-(pentan-3-ylamino)pyrimidine-4-carbonitrile
CID 107543275
(2S)-2-[(2-methylpyrimidin-4-yl)amino]butan-1-ol
CID 94586923
(2S)-2-[(4-methyl-2-pyridinyl)amino]butan-1-ol
CID 130720526
ethane;6-(1-hydroxypropan-2-ylamino)naphthalene-1-carbonitrile
CID 144967760
N-ethyl-4-(1-hydroxybutan-2-ylamino)pyridine-2-carboxamide
CID 43517917
(2R)-2-[(7-chloroquinolin-4-yl)amino]butan-1-ol
CID 44590558
(2S)-2-[(7-chloroquinolin-4-yl)amino]butan-1-ol
CID 44590559
4-(1-hydroxybutan-2-ylamino)-N,N-dimethylpyridine-2-carboxamide
CID 43395737
6-[[(2S)-1-hydroxybutan-2-yl]amino]pyridine-3-carbonitrile
CID 51681205

Frequently Asked Questions

What is the IUPAC name of 6-[[(2S)-1-hydroxybutan-2-yl]amino]isoquinoline-1-carbonitrile?
The IUPAC name of 6-[[(2S)-1-hydroxybutan-2-yl]amino]isoquinoline-1-carbonitrile (CID 125482349) is 6-[[(2S)-1-hydroxybutan-2-yl]amino]isoquinoline-1-carbonitrile.
What is the SMILES notation for 6-[[(2S)-1-hydroxybutan-2-yl]amino]isoquinoline-1-carbonitrile?
The canonical SMILES for 6-[[(2S)-1-hydroxybutan-2-yl]amino]isoquinoline-1-carbonitrile is CC[C@@H](CO)Nc1ccc2c(C#N)nccc2c1.
What is the InChIKey of 6-[[(2S)-1-hydroxybutan-2-yl]amino]isoquinoline-1-carbonitrile?
The InChIKey is MHMLYXGZJDKYNZ-NSHDSACASA-N. The full InChI is InChI=1S/C14H15N3O/c1-2-11(9-18)17-12-3-4-13-10(7-12)5-6-16-14(13)8-15/h3-7,11,17-18H,2,9H2,1H3/t11-/m0/s1.
What are the key properties of 6-[[(2S)-1-hydroxybutan-2-yl]amino]isoquinoline-1-carbonitrile?
6-[[(2S)-1-hydroxybutan-2-yl]amino]isoquinoline-1-carbonitrile has a molecular weight of 241.29 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2S)-1-hydroxybutan-2-yl]amino]isoquinoline-1-carbonitrile is sourced from PubChem (CID 125482349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).