2-[3-[2-(diethylamino)ethylamino]-2-hydroxypropoxy]benzonitrile

C16H25N3O2 — CID 60896612

IUPAC2-[3-[2-(diethylamino)ethylamino]-2-hydroxypropoxy]benzonitrile
SMILESCCN(CC)CCNCC(O)COc1ccccc1C#N
InChIInChI=1S/C16H25N3O2/c1-3-19(4-2)10-9-18-12-15(20)13-21-16-8-6-5-7-14(16)11-17/h5-8,15,18,20H,3-4,9-10,12-13H2,1-2H3
InChIKeyZAMYHBQBBRLFHJ-UHFFFAOYSA-N
MW291.39 g/mol
LogP1.23
Rot. Bonds10

About 2-[3-[2-(diethylamino)ethylamino]-2-hydroxypropoxy]benzonitrile

2-[3-[2-(diethylamino)ethylamino]-2-hydroxypropoxy]benzonitrile (PubChem CID 60896612) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is 2-[3-[2-(diethylamino)ethylamino]-2-hydroxypropoxy]benzonitrile.

Molecular Properties

Compound Name2-[3-[2-(diethylamino)ethylamino]-2-hydroxypropoxy]benzonitrile
PubChem CID60896612
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Name2-[3-[2-(diethylamino)ethylamino]-2-hydroxypropoxy]benzonitrile
SMILESCCN(CC)CCNCC(O)COc1ccccc1C#N
InChIInChI=1S/C16H25N3O2/c1-3-19(4-2)10-9-18-12-15(20)13-21-16-8-6-5-7-14(16)11-17/h5-8,15,18,20H,3-4,9-10,12-13H2,1-2H3
InChIKeyZAMYHBQBBRLFHJ-UHFFFAOYSA-N
XLogP1.23
TPSA68.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-hydroxy-3-(pent-3-ynylamino)propoxy]benzonitrile
CID 116643978
2-[3-(dipropylamino)-2-hydroxypropoxy]benzonitrile
CID 43288624
2-[3-(2,3-dihydroxypropylamino)-2-hydroxypropoxy]benzonitrile
CID 66170152
2-[2-hydroxy-3-[(2-hydroxy-4-methylpentyl)amino]propoxy]benzonitrile
CID 107152676
2-[3-(2,2-difluoroethylamino)-2-hydroxypropoxy]benzonitrile
CID 113303744
3-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]propanamide
CID 54938677
2-[2-hydroxy-3-(3-methylsulfonylpropylamino)propoxy]benzonitrile
CID 61020873
2-[2-hydroxy-3-(3-methylbut-2-enylamino)propoxy]benzonitrile
CID 106188785
2-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile;hydrochloride
CID 76967522
2-[2-hydroxy-3-[(1-methylpyrazol-3-yl)methylamino]propoxy]benzonitrile
CID 82873099
N-[2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]benzenesulfonamide
CID 13030966
3-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]-2-hydroxypropanamide
CID 106174965

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(diethylamino)ethylamino]-2-hydroxypropoxy]benzonitrile?
The IUPAC name of 2-[3-[2-(diethylamino)ethylamino]-2-hydroxypropoxy]benzonitrile (CID 60896612) is 2-[3-[2-(diethylamino)ethylamino]-2-hydroxypropoxy]benzonitrile.
What is the SMILES notation for 2-[3-[2-(diethylamino)ethylamino]-2-hydroxypropoxy]benzonitrile?
The canonical SMILES for 2-[3-[2-(diethylamino)ethylamino]-2-hydroxypropoxy]benzonitrile is CCN(CC)CCNCC(O)COc1ccccc1C#N.
What is the InChIKey of 2-[3-[2-(diethylamino)ethylamino]-2-hydroxypropoxy]benzonitrile?
The InChIKey is ZAMYHBQBBRLFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-3-19(4-2)10-9-18-12-15(20)13-21-16-8-6-5-7-14(16)11-17/h5-8,15,18,20H,3-4,9-10,12-13H2,1-2H3.
What are the key properties of 2-[3-[2-(diethylamino)ethylamino]-2-hydroxypropoxy]benzonitrile?
2-[3-[2-(diethylamino)ethylamino]-2-hydroxypropoxy]benzonitrile has a molecular weight of 291.39 g/mol, XLogP of 1.23, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(diethylamino)ethylamino]-2-hydroxypropoxy]benzonitrile is sourced from PubChem (CID 60896612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).