4-[(2,3-dihydroxy-2-methylpropyl)amino]-2,2-dimethylbutanenitrile

C10H20N2O2 — CID 66186694

IUPAC4-[(2,3-dihydroxy-2-methylpropyl)amino]-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCNCC(C)(O)CO
InChIInChI=1S/C10H20N2O2/c1-9(2,6-11)4-5-12-7-10(3,14)8-13/h12-14H,4-5,7-8H2,1-3H3
InChIKeyPLGSJOFLZBUZLG-UHFFFAOYSA-N
MW200.28 g/mol
LogP0.26
Rot. Bonds6

About 4-[(2,3-dihydroxy-2-methylpropyl)amino]-2,2-dimethylbutanenitrile

4-[(2,3-dihydroxy-2-methylpropyl)amino]-2,2-dimethylbutanenitrile (PubChem CID 66186694) has the molecular formula C10H20N2O2 and a molecular weight of 200.28 g/mol. Its IUPAC name is 4-[(2,3-dihydroxy-2-methylpropyl)amino]-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-[(2,3-dihydroxy-2-methylpropyl)amino]-2,2-dimethylbutanenitrile
PubChem CID66186694
Molecular FormulaC10H20N2O2
Molecular Weight200.28 g/mol
Exact Mass200.15
IUPAC Name4-[(2,3-dihydroxy-2-methylpropyl)amino]-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCNCC(C)(O)CO
InChIInChI=1S/C10H20N2O2/c1-9(2,6-11)4-5-12-7-10(3,14)8-13/h12-14H,4-5,7-8H2,1-3H3
InChIKeyPLGSJOFLZBUZLG-UHFFFAOYSA-N
XLogP0.26
TPSA76.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-hydroxy-3-methylbutyl)amino]-2-methylpropane-1,2-diol
CID 79355887
4-[(4-hydroxy-2,2-dimethylbutyl)amino]-2,2-dimethylbutanenitrile
CID 106146761
3-[(3-methoxy-3-methylbutyl)amino]-2-methylpropane-1,2-diol
CID 103033421
4-(6-hydroxyhexylamino)-2,2-dimethylbutanenitrile
CID 107851566
3-[2-(tert-butylamino)ethylamino]-2-methylpropane-1,2-diol
CID 107445809
2-methyl-3-(3-methylsulfanylpropylamino)propane-1,2-diol
CID 66169425
4-[2-(3-hydroxypropylsulfanyl)ethylamino]-2,2-dimethylbutanenitrile
CID 106310264
4-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]-2,2-dimethylbutanenitrile
CID 103993401
2,2-dimethyl-4-(methylamino)butanenitrile
CID 65247172
2,2-dimethyl-4-(2-prop-2-enylsulfanylethylamino)butanenitrile
CID 106427918
3-(2-cyclopropylethylamino)-2-methylpropane-1,2-diol
CID 66186922
N-tert-butyl-2-[(3-cyano-3-methylbutyl)amino]acetamide
CID 115356567

Frequently Asked Questions

What is the IUPAC name of 4-[(2,3-dihydroxy-2-methylpropyl)amino]-2,2-dimethylbutanenitrile?
The IUPAC name of 4-[(2,3-dihydroxy-2-methylpropyl)amino]-2,2-dimethylbutanenitrile (CID 66186694) is 4-[(2,3-dihydroxy-2-methylpropyl)amino]-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-[(2,3-dihydroxy-2-methylpropyl)amino]-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-[(2,3-dihydroxy-2-methylpropyl)amino]-2,2-dimethylbutanenitrile is CC(C)(C#N)CCNCC(C)(O)CO.
What is the InChIKey of 4-[(2,3-dihydroxy-2-methylpropyl)amino]-2,2-dimethylbutanenitrile?
The InChIKey is PLGSJOFLZBUZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O2/c1-9(2,6-11)4-5-12-7-10(3,14)8-13/h12-14H,4-5,7-8H2,1-3H3.
What are the key properties of 4-[(2,3-dihydroxy-2-methylpropyl)amino]-2,2-dimethylbutanenitrile?
4-[(2,3-dihydroxy-2-methylpropyl)amino]-2,2-dimethylbutanenitrile has a molecular weight of 200.28 g/mol, XLogP of 0.26, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3-dihydroxy-2-methylpropyl)amino]-2,2-dimethylbutanenitrile is sourced from PubChem (CID 66186694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).