2-[(dimethylamino)methyl]-3-hydroxypropanenitrile

C6H12N2O — CID 86052890

IUPAC2-[(dimethylamino)methyl]-3-hydroxypropanenitrile
SMILESCN(C)CC(C#N)CO
InChIInChI=1S/C6H12N2O/c1-8(2)4-6(3-7)5-9/h6,9H,4-5H2,1-2H3
InChIKeyUNVVVNDSXMULOF-UHFFFAOYSA-N
MW128.17 g/mol
LogP-0.32
Rot. Bonds3

About 2-[(dimethylamino)methyl]-3-hydroxypropanenitrile

2-[(dimethylamino)methyl]-3-hydroxypropanenitrile (PubChem CID 86052890) has the molecular formula C6H12N2O and a molecular weight of 128.17 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-3-hydroxypropanenitrile.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]-3-hydroxypropanenitrile
PubChem CID86052890
Molecular FormulaC6H12N2O
Molecular Weight128.17 g/mol
Exact Mass128.09
IUPAC Name2-[(dimethylamino)methyl]-3-hydroxypropanenitrile
SMILESCN(C)CC(C#N)CO
InChIInChI=1S/C6H12N2O/c1-8(2)4-6(3-7)5-9/h6,9H,4-5H2,1-2H3
InChIKeyUNVVVNDSXMULOF-UHFFFAOYSA-N
XLogP-0.32
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(R)-3-(Dimethylamino)-2-methylpropan-1-OL
CID 40579083
3-(Dimethylamino)-2-methyl-1-propanol
CID 118095
3,3'-[(3-Hydroxypropyl)azanediyl]dipropanenitrile
CID 21872370
2-[[Ethyl(3-hydroxypropyl)amino]methyl]-3,3,3-trifluoropropanenitrile
CID 103368016
3-[3-Hydroxypropyl(methyl)amino]propanenitrile
CID 10964619
Cyanomethyl-(2-cyano-ethyl)-(3-hydroxy-propyl)-amine
CID 13556941
(3-Hydroxy-2-methylpropyl)-trimethylazanium
CID 14718015
Cyanomethyl-(3-hydroxypropyl)-dimethylazanium chloride
CID 22179218
Cyanomethyl-(3-hydroxypropyl)-dimethylazanium
CID 22179219
1-(Dimethylamino)-2-methylpropan-1-ol
CID 22344985
2-[Cyanomethyl(3-hydroxypropyl)amino]acetonitrile
CID 23448542
(2S)-3-(Dimethylamino)-2-methyl-1-propanol
CID 40578292

Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]-3-hydroxypropanenitrile?
The IUPAC name of 2-[(dimethylamino)methyl]-3-hydroxypropanenitrile (CID 86052890) is 2-[(dimethylamino)methyl]-3-hydroxypropanenitrile.
What is the SMILES notation for 2-[(dimethylamino)methyl]-3-hydroxypropanenitrile?
The canonical SMILES for 2-[(dimethylamino)methyl]-3-hydroxypropanenitrile is CN(C)CC(C#N)CO.
What is the InChIKey of 2-[(dimethylamino)methyl]-3-hydroxypropanenitrile?
The InChIKey is UNVVVNDSXMULOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O/c1-8(2)4-6(3-7)5-9/h6,9H,4-5H2,1-2H3.
What are the key properties of 2-[(dimethylamino)methyl]-3-hydroxypropanenitrile?
2-[(dimethylamino)methyl]-3-hydroxypropanenitrile has a molecular weight of 128.17 g/mol, XLogP of -0.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylamino)methyl]-3-hydroxypropanenitrile is sourced from PubChem (CID 86052890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).