(2R,3R)-4-amino-2,3-dimethylbutanenitrile;hydrate

C6H14N2O — CID 141007574

IUPAC(2R,3R)-4-amino-2,3-dimethylbutanenitrile;hydrate
SMILESCC(C#N)[C@@H](C)CN.O
InChIInChI=1S/C6H12N2.H2O/c1-5(3-7)6(2)4-8;/h5-6H,3,7H2,1-2H3;1H2/t5-,6?;/m0./s1
InChIKeyOLQQPJHOBBIRQL-GNVLWMSISA-N
MW130.19 g/mol
LogP-0.08
Rot. Bonds2

About (2R,3R)-4-amino-2,3-dimethylbutanenitrile;hydrate

(2R,3R)-4-amino-2,3-dimethylbutanenitrile;hydrate (PubChem CID 141007574) has the molecular formula C6H14N2O and a molecular weight of 130.19 g/mol. Its IUPAC name is (2R,3R)-4-amino-2,3-dimethylbutanenitrile;hydrate.

Molecular Properties

Compound Name(2R,3R)-4-amino-2,3-dimethylbutanenitrile;hydrate
PubChem CID141007574
Molecular FormulaC6H14N2O
Molecular Weight130.19 g/mol
Exact Mass130.11
IUPAC Name(2R,3R)-4-amino-2,3-dimethylbutanenitrile;hydrate
SMILESCC(C#N)[C@@H](C)CN.O
InChIInChI=1S/C6H12N2.H2O/c1-5(3-7)6(2)4-8;/h5-6H,3,7H2,1-2H3;1H2/t5-,6?;/m0./s1
InChIKeyOLQQPJHOBBIRQL-GNVLWMSISA-N
XLogP-0.08
TPSA81.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.19
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-2,3-dimethylbutane-1,4-diamine
CID 87997033
2,4-dimethyl-3-propan-2-ylpentanenitrile
CID 59610837
methyl (3S,4S)-4-cyano-3-methylpentanoate
CID 10855706
3-aminosulfanyl-2,3-dimethylbutanenitrile
CID 174965990
(3R)-3-ethylsulfanyl-2-methylbutanenitrile
CID 89363433
2,3-dimethylhex-5-yn-1-amine
CID 81011283
(3R)-3-hydroxy-2-methylpentanenitrile
CID 141061922
4-amino-3-methylbutan-2-ol;methane
CID 158476628
2,3-dimethylpentane-1,4-diamine
CID 23031274
2-methylpentane-1,3,4-triamine
CID 172814468
(2S)-2-aminopropanenitrile;hydrochloride
CID 71757440
3-ethoxy-2-methylbutanenitrile
CID 14922695

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-4-amino-2,3-dimethylbutanenitrile;hydrate?
The IUPAC name of (2R,3R)-4-amino-2,3-dimethylbutanenitrile;hydrate (CID 141007574) is (2R,3R)-4-amino-2,3-dimethylbutanenitrile;hydrate.
What is the SMILES notation for (2R,3R)-4-amino-2,3-dimethylbutanenitrile;hydrate?
The canonical SMILES for (2R,3R)-4-amino-2,3-dimethylbutanenitrile;hydrate is CC(C#N)[C@@H](C)CN.O.
What is the InChIKey of (2R,3R)-4-amino-2,3-dimethylbutanenitrile;hydrate?
The InChIKey is OLQQPJHOBBIRQL-GNVLWMSISA-N. The full InChI is InChI=1S/C6H12N2.H2O/c1-5(3-7)6(2)4-8;/h5-6H,3,7H2,1-2H3;1H2/t5-,6?;/m0./s1.
What are the key properties of (2R,3R)-4-amino-2,3-dimethylbutanenitrile;hydrate?
(2R,3R)-4-amino-2,3-dimethylbutanenitrile;hydrate has a molecular weight of 130.19 g/mol, XLogP of -0.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-4-amino-2,3-dimethylbutanenitrile;hydrate is sourced from PubChem (CID 141007574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).