5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2,2-dimethylpentanenitrile

C12H24N2O2 — CID 107865253

IUPAC5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2,2-dimethylpentanenitrile
SMILESCCC(CO)(CO)NCCCC(C)(C)C#N
InChIInChI=1S/C12H24N2O2/c1-4-12(9-15,10-16)14-7-5-6-11(2,3)8-13/h14-16H,4-7,9-10H2,1-3H3
InChIKeyVIPYOCBCIVJQCJ-UHFFFAOYSA-N
MW228.34 g/mol
LogP1.04
Rot. Bonds8

About 5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2,2-dimethylpentanenitrile

5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2,2-dimethylpentanenitrile (PubChem CID 107865253) has the molecular formula C12H24N2O2 and a molecular weight of 228.34 g/mol. Its IUPAC name is 5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2,2-dimethylpentanenitrile.

Molecular Properties

Compound Name5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2,2-dimethylpentanenitrile
PubChem CID107865253
Molecular FormulaC12H24N2O2
Molecular Weight228.34 g/mol
Exact Mass228.18
IUPAC Name5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2,2-dimethylpentanenitrile
SMILESCCC(CO)(CO)NCCCC(C)(C)C#N
InChIInChI=1S/C12H24N2O2/c1-4-12(9-15,10-16)14-7-5-6-11(2,3)8-13/h14-16H,4-7,9-10H2,1-3H3
InChIKeyVIPYOCBCIVJQCJ-UHFFFAOYSA-N
XLogP1.04
TPSA76.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 51.04
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

6-(3-ethylpentan-3-ylamino)-2,2-dimethylhexanenitrile
CID 106709382
2-ethyl-2-(4-hydroxybutylamino)propane-1,3-diol
CID 107865357
5-[(1-hydroxy-2-phenylpropan-2-yl)amino]-2,2-dimethylpentanenitrile
CID 115670388
5-(ethylamino)-2,2-dimethylpentanenitrile
CID 65256305
2,2-dimethyl-5-(2,4,4-trimethylpentan-2-ylamino)pentanenitrile
CID 65253879
5-(cyclopropylamino)-2,2-dimethylpentanenitrile
CID 65256303
5-[2-(2-hydroxyethoxy)ethylamino]-2,2-dimethylpentanenitrile
CID 65254266
6-(2,2-dimethylbutylamino)-2,2-dimethylhexanenitrile
CID 106709688
5-(cycloheptylamino)-2,2-dimethylpentanenitrile
CID 65254456
5-(3-ethoxypropylamino)-2,2-dimethylpentanenitrile
CID 65256696
4-[2-(3-hydroxypropylsulfanyl)ethylamino]-2,2-dimethylbutanenitrile
CID 106310264
2-[(4-cyano-4-methylpentyl)amino]acetamide
CID 65256262

Frequently Asked Questions

What is the IUPAC name of 5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2,2-dimethylpentanenitrile?
The IUPAC name of 5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2,2-dimethylpentanenitrile (CID 107865253) is 5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2,2-dimethylpentanenitrile.
What is the SMILES notation for 5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2,2-dimethylpentanenitrile?
The canonical SMILES for 5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2,2-dimethylpentanenitrile is CCC(CO)(CO)NCCCC(C)(C)C#N.
What is the InChIKey of 5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2,2-dimethylpentanenitrile?
The InChIKey is VIPYOCBCIVJQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2/c1-4-12(9-15,10-16)14-7-5-6-11(2,3)8-13/h14-16H,4-7,9-10H2,1-3H3.
What are the key properties of 5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2,2-dimethylpentanenitrile?
5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2,2-dimethylpentanenitrile has a molecular weight of 228.34 g/mol, XLogP of 1.04, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2,2-dimethylpentanenitrile is sourced from PubChem (CID 107865253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).