3-[[2-(hydroxymethyl)-2-methylbutyl]amino]propanenitrile

C9H18N2O — CID 81413090

IUPAC3-[[2-(hydroxymethyl)-2-methylbutyl]amino]propanenitrile
SMILESCCC(C)(CO)CNCCC#N
InChIInChI=1S/C9H18N2O/c1-3-9(2,8-12)7-11-6-4-5-10/h11-12H,3-4,6-8H2,1-2H3
InChIKeyPVMCOEXWILIXIA-UHFFFAOYSA-N
MW170.26 g/mol
LogP0.90
Rot. Bonds6

About 3-[[2-(hydroxymethyl)-2-methylbutyl]amino]propanenitrile

3-[[2-(hydroxymethyl)-2-methylbutyl]amino]propanenitrile (PubChem CID 81413090) has the molecular formula C9H18N2O and a molecular weight of 170.26 g/mol. Its IUPAC name is 3-[[2-(hydroxymethyl)-2-methylbutyl]amino]propanenitrile.

Molecular Properties

Compound Name3-[[2-(hydroxymethyl)-2-methylbutyl]amino]propanenitrile
PubChem CID81413090
Molecular FormulaC9H18N2O
Molecular Weight170.26 g/mol
Exact Mass170.14
IUPAC Name3-[[2-(hydroxymethyl)-2-methylbutyl]amino]propanenitrile
SMILESCCC(C)(CO)CNCCC#N
InChIInChI=1S/C9H18N2O/c1-3-9(2,8-12)7-11-6-4-5-10/h11-12H,3-4,6-8H2,1-2H3
InChIKeyPVMCOEXWILIXIA-UHFFFAOYSA-N
XLogP0.90
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.26
LogP ≤ 50.90
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-ethyl-2-(hydroxymethyl)butyl]amino]propanenitrile
CID 81413168
2-[(2-aminoethylamino)methyl]-2-methylbutan-1-ol
CID 81418901
3-[(2-hydroxy-2,4-dimethylpentyl)amino]propanenitrile
CID 66174666
2-[[2-[ethyl(methyl)amino]ethylamino]methyl]-2-methylbutan-1-ol
CID 81419046
2-methyl-2-[(5-methylhexylamino)methyl]butan-1-ol
CID 115324505
(2R)-2-[[[(3R,4R)-4-amino-3-methylpentyl]amino]methyl]-2-methylbutan-1-ol
CID 87167758
2-methyl-2-[[2-[methyl(propan-2-yl)amino]ethylamino]methyl]butan-1-ol
CID 81419151
2-[[2-(2-methoxyethoxy)ethylamino]methyl]-2-methylbutan-1-ol
CID 81418619
2-methyl-2-[(3-propan-2-yloxypropylamino)methyl]butan-1-ol
CID 81412865
3-[[2-(hydroxymethyl)-2-methylbutyl]amino]-N-propylpropanamide
CID 81418525
3-[2-[[2-(hydroxymethyl)-2-methylbutyl]amino]ethyl]-1,1-dimethylurea
CID 83116818
3-[(4-hydroxy-3,3-dimethyl-2-oxobutyl)amino]propanenitrile
CID 88514359

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(hydroxymethyl)-2-methylbutyl]amino]propanenitrile?
The IUPAC name of 3-[[2-(hydroxymethyl)-2-methylbutyl]amino]propanenitrile (CID 81413090) is 3-[[2-(hydroxymethyl)-2-methylbutyl]amino]propanenitrile.
What is the SMILES notation for 3-[[2-(hydroxymethyl)-2-methylbutyl]amino]propanenitrile?
The canonical SMILES for 3-[[2-(hydroxymethyl)-2-methylbutyl]amino]propanenitrile is CCC(C)(CO)CNCCC#N.
What is the InChIKey of 3-[[2-(hydroxymethyl)-2-methylbutyl]amino]propanenitrile?
The InChIKey is PVMCOEXWILIXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O/c1-3-9(2,8-12)7-11-6-4-5-10/h11-12H,3-4,6-8H2,1-2H3.
What are the key properties of 3-[[2-(hydroxymethyl)-2-methylbutyl]amino]propanenitrile?
3-[[2-(hydroxymethyl)-2-methylbutyl]amino]propanenitrile has a molecular weight of 170.26 g/mol, XLogP of 0.90, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(hydroxymethyl)-2-methylbutyl]amino]propanenitrile is sourced from PubChem (CID 81413090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).