3-[[2-ethyl-2-(hydroxymethyl)butyl]amino]propanenitrile

C10H20N2O — CID 81413168

IUPAC3-[[2-ethyl-2-(hydroxymethyl)butyl]amino]propanenitrile
SMILESCCC(CC)(CO)CNCCC#N
InChIInChI=1S/C10H20N2O/c1-3-10(4-2,9-13)8-12-7-5-6-11/h12-13H,3-5,7-9H2,1-2H3
InChIKeyOCLAGDUAWWWGKH-UHFFFAOYSA-N
MW184.28 g/mol
LogP1.29
Rot. Bonds7

About 3-[[2-ethyl-2-(hydroxymethyl)butyl]amino]propanenitrile

3-[[2-ethyl-2-(hydroxymethyl)butyl]amino]propanenitrile (PubChem CID 81413168) has the molecular formula C10H20N2O and a molecular weight of 184.28 g/mol. Its IUPAC name is 3-[[2-ethyl-2-(hydroxymethyl)butyl]amino]propanenitrile.

Molecular Properties

Compound Name3-[[2-ethyl-2-(hydroxymethyl)butyl]amino]propanenitrile
PubChem CID81413168
Molecular FormulaC10H20N2O
Molecular Weight184.28 g/mol
Exact Mass184.16
IUPAC Name3-[[2-ethyl-2-(hydroxymethyl)butyl]amino]propanenitrile
SMILESCCC(CC)(CO)CNCCC#N
InChIInChI=1S/C10H20N2O/c1-3-10(4-2,9-13)8-12-7-5-6-11/h12-13H,3-5,7-9H2,1-2H3
InChIKeyOCLAGDUAWWWGKH-UHFFFAOYSA-N
XLogP1.29
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-(hydroxymethyl)-2-methylbutyl]amino]propanenitrile
CID 81413090
2-ethyl-2-[(nonylamino)methyl]butan-1-ol
CID 114164917
2-ethyl-2-[[(2-ethyl-2-hydroxybutyl)amino]methyl]butan-1-ol
CID 81418454
2-ethyl-2-[(5,5,5-trifluoropentylamino)methyl]butan-1-ol
CID 115517280
2-[(3,3-diethoxypropylamino)methyl]-2-ethylbutan-1-ol
CID 106255675
2-ethyl-2-[(3-propoxypropylamino)methyl]butan-1-ol
CID 82942000
3-(2-cyanoethylamino)propanenitrile
CID 160846337
N,N-diethyl-3-[[2-ethyl-2-(hydroxymethyl)butyl]amino]propanamide
CID 81419108
2-ethyl-2-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]butan-1-ol
CID 81419359
ethyl 4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]butanoate
CID 81418963
3-[(2-hydroxy-2,4-dimethylpentyl)amino]propanenitrile
CID 66174666
3-[(4-hydroxy-3,3-dimethyl-2-oxobutyl)amino]propanenitrile
CID 88514359

Frequently Asked Questions

What is the IUPAC name of 3-[[2-ethyl-2-(hydroxymethyl)butyl]amino]propanenitrile?
The IUPAC name of 3-[[2-ethyl-2-(hydroxymethyl)butyl]amino]propanenitrile (CID 81413168) is 3-[[2-ethyl-2-(hydroxymethyl)butyl]amino]propanenitrile.
What is the SMILES notation for 3-[[2-ethyl-2-(hydroxymethyl)butyl]amino]propanenitrile?
The canonical SMILES for 3-[[2-ethyl-2-(hydroxymethyl)butyl]amino]propanenitrile is CCC(CC)(CO)CNCCC#N.
What is the InChIKey of 3-[[2-ethyl-2-(hydroxymethyl)butyl]amino]propanenitrile?
The InChIKey is OCLAGDUAWWWGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O/c1-3-10(4-2,9-13)8-12-7-5-6-11/h12-13H,3-5,7-9H2,1-2H3.
What are the key properties of 3-[[2-ethyl-2-(hydroxymethyl)butyl]amino]propanenitrile?
3-[[2-ethyl-2-(hydroxymethyl)butyl]amino]propanenitrile has a molecular weight of 184.28 g/mol, XLogP of 1.29, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-ethyl-2-(hydroxymethyl)butyl]amino]propanenitrile is sourced from PubChem (CID 81413168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).