3-[3-[ethyl(2-methylpropyl)amino]-2-hydroxypropoxy]benzonitrile

C16H24N2O2 — CID 43289073

IUPAC3-[3-[ethyl(2-methylpropyl)amino]-2-hydroxypropoxy]benzonitrile
SMILESCCN(CC(C)C)CC(O)COc1cccc(C#N)c1
InChIInChI=1S/C16H24N2O2/c1-4-18(10-13(2)3)11-15(19)12-20-16-7-5-6-14(8-16)9-17/h5-8,13,15,19H,4,10-12H2,1-3H3
InChIKeyLRXOUMDUGRUUHH-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.28
Rot. Bonds8

About 3-[3-[ethyl(2-methylpropyl)amino]-2-hydroxypropoxy]benzonitrile

3-[3-[ethyl(2-methylpropyl)amino]-2-hydroxypropoxy]benzonitrile (PubChem CID 43289073) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 3-[3-[ethyl(2-methylpropyl)amino]-2-hydroxypropoxy]benzonitrile.

Molecular Properties

Compound Name3-[3-[ethyl(2-methylpropyl)amino]-2-hydroxypropoxy]benzonitrile
PubChem CID43289073
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name3-[3-[ethyl(2-methylpropyl)amino]-2-hydroxypropoxy]benzonitrile
SMILESCCN(CC(C)C)CC(O)COc1cccc(C#N)c1
InChIInChI=1S/C16H24N2O2/c1-4-18(10-13(2)3)11-15(19)12-20-16-7-5-6-14(8-16)9-17/h5-8,13,15,19H,4,10-12H2,1-3H3
InChIKeyLRXOUMDUGRUUHH-UHFFFAOYSA-N
XLogP2.28
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-hydroxy-3-[methyl(propan-2-yl)amino]propoxy]benzonitrile
CID 43288704
3-[3-[1-cyanopropan-2-yl(methyl)amino]-2-hydroxypropoxy]benzonitrile
CID 63225286
3-(2-hydroxy-3-phenoxypropoxy)benzonitrile
CID 109414644
3-(2-hydroxypropoxy)benzonitrile
CID 54593211
3-[3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy]benzonitrile
CID 43288694
3-[3-[cyclopropylmethyl(methyl)amino]-2-hydroxypropoxy]benzonitrile
CID 54884113
1-[3-[3-(diethylamino)-2-hydroxypropoxy]phenyl]ethanone
CID 110877527
3-[2-(diethylamino)ethoxy]benzonitrile
CID 22683313
3-(2,4-dimethyl-3-oxopentoxy)benzonitrile;ethane
CID 178167710
methyl 3-[(2R)-3-[2-cyanoethyl(2-methylpropyl)amino]-2-hydroxypropoxy]benzoate
CID 7998322
3-[2-hydroxy-3-[methyl-(2-methyloxolan-3-yl)amino]propoxy]benzonitrile
CID 82737579
ethane;3-(4-methyl-3-oxo-2-propan-2-ylpentoxy)benzonitrile
CID 178167745

Frequently Asked Questions

What is the IUPAC name of 3-[3-[ethyl(2-methylpropyl)amino]-2-hydroxypropoxy]benzonitrile?
The IUPAC name of 3-[3-[ethyl(2-methylpropyl)amino]-2-hydroxypropoxy]benzonitrile (CID 43289073) is 3-[3-[ethyl(2-methylpropyl)amino]-2-hydroxypropoxy]benzonitrile.
What is the SMILES notation for 3-[3-[ethyl(2-methylpropyl)amino]-2-hydroxypropoxy]benzonitrile?
The canonical SMILES for 3-[3-[ethyl(2-methylpropyl)amino]-2-hydroxypropoxy]benzonitrile is CCN(CC(C)C)CC(O)COc1cccc(C#N)c1.
What is the InChIKey of 3-[3-[ethyl(2-methylpropyl)amino]-2-hydroxypropoxy]benzonitrile?
The InChIKey is LRXOUMDUGRUUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-4-18(10-13(2)3)11-15(19)12-20-16-7-5-6-14(8-16)9-17/h5-8,13,15,19H,4,10-12H2,1-3H3.
What are the key properties of 3-[3-[ethyl(2-methylpropyl)amino]-2-hydroxypropoxy]benzonitrile?
3-[3-[ethyl(2-methylpropyl)amino]-2-hydroxypropoxy]benzonitrile has a molecular weight of 276.38 g/mol, XLogP of 2.28, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[ethyl(2-methylpropyl)amino]-2-hydroxypropoxy]benzonitrile is sourced from PubChem (CID 43289073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).