3-[(3-hydroxy-2,2-dimethylpropyl)amino]pentanenitrile

C10H20N2O — CID 81411049

IUPAC3-[(3-hydroxy-2,2-dimethylpropyl)amino]pentanenitrile
SMILESCCC(CC#N)NCC(C)(C)CO
InChIInChI=1S/C10H20N2O/c1-4-9(5-6-11)12-7-10(2,3)8-13/h9,12-13H,4-5,7-8H2,1-3H3
InChIKeyDUYJZAWOLMBDJM-UHFFFAOYSA-N
MW184.28 g/mol
LogP1.29
Rot. Bonds6

About 3-[(3-hydroxy-2,2-dimethylpropyl)amino]pentanenitrile

3-[(3-hydroxy-2,2-dimethylpropyl)amino]pentanenitrile (PubChem CID 81411049) has the molecular formula C10H20N2O and a molecular weight of 184.28 g/mol. Its IUPAC name is 3-[(3-hydroxy-2,2-dimethylpropyl)amino]pentanenitrile.

Molecular Properties

Compound Name3-[(3-hydroxy-2,2-dimethylpropyl)amino]pentanenitrile
PubChem CID81411049
Molecular FormulaC10H20N2O
Molecular Weight184.28 g/mol
Exact Mass184.16
IUPAC Name3-[(3-hydroxy-2,2-dimethylpropyl)amino]pentanenitrile
SMILESCCC(CC#N)NCC(C)(C)CO
InChIInChI=1S/C10H20N2O/c1-4-9(5-6-11)12-7-10(2,3)8-13/h9,12-13H,4-5,7-8H2,1-3H3
InChIKeyDUYJZAWOLMBDJM-UHFFFAOYSA-N
XLogP1.29
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-hydroxy-2,2-dimethylpropyl)amino]pentanenitrile?
The IUPAC name of 3-[(3-hydroxy-2,2-dimethylpropyl)amino]pentanenitrile (CID 81411049) is 3-[(3-hydroxy-2,2-dimethylpropyl)amino]pentanenitrile.
What is the SMILES notation for 3-[(3-hydroxy-2,2-dimethylpropyl)amino]pentanenitrile?
The canonical SMILES for 3-[(3-hydroxy-2,2-dimethylpropyl)amino]pentanenitrile is CCC(CC#N)NCC(C)(C)CO.
What is the InChIKey of 3-[(3-hydroxy-2,2-dimethylpropyl)amino]pentanenitrile?
The InChIKey is DUYJZAWOLMBDJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O/c1-4-9(5-6-11)12-7-10(2,3)8-13/h9,12-13H,4-5,7-8H2,1-3H3.
What are the key properties of 3-[(3-hydroxy-2,2-dimethylpropyl)amino]pentanenitrile?
3-[(3-hydroxy-2,2-dimethylpropyl)amino]pentanenitrile has a molecular weight of 184.28 g/mol, XLogP of 1.29, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-hydroxy-2,2-dimethylpropyl)amino]pentanenitrile is sourced from PubChem (CID 81411049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).