2-[3-[cyclobutylmethyl(methyl)amino]-2-hydroxypropoxy]benzonitrile

C16H22N2O2 — CID 62861669

IUPAC2-[3-[cyclobutylmethyl(methyl)amino]-2-hydroxypropoxy]benzonitrile
SMILESCN(CC(O)COc1ccccc1C#N)CC1CCC1
InChIInChI=1S/C16H22N2O2/c1-18(10-13-5-4-6-13)11-15(19)12-20-16-8-3-2-7-14(16)9-17/h2-3,7-8,13,15,19H,4-6,10-12H2,1H3
InChIKeyAQNNPDLKVOVCKH-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.03
Rot. Bonds7

About 2-[3-[cyclobutylmethyl(methyl)amino]-2-hydroxypropoxy]benzonitrile

2-[3-[cyclobutylmethyl(methyl)amino]-2-hydroxypropoxy]benzonitrile (PubChem CID 62861669) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 2-[3-[cyclobutylmethyl(methyl)amino]-2-hydroxypropoxy]benzonitrile.

Molecular Properties

Compound Name2-[3-[cyclobutylmethyl(methyl)amino]-2-hydroxypropoxy]benzonitrile
PubChem CID62861669
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name2-[3-[cyclobutylmethyl(methyl)amino]-2-hydroxypropoxy]benzonitrile
SMILESCN(CC(O)COc1ccccc1C#N)CC1CCC1
InChIInChI=1S/C16H22N2O2/c1-18(10-13-5-4-6-13)11-15(19)12-20-16-8-3-2-7-14(16)9-17/h2-3,7-8,13,15,19H,4-6,10-12H2,1H3
InChIKeyAQNNPDLKVOVCKH-UHFFFAOYSA-N
XLogP2.03
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-hydroxy-3-[methyl(oxan-4-yl)amino]propoxy]benzonitrile
CID 43611126
2-[3-(dipropylamino)-2-hydroxypropoxy]benzonitrile
CID 43288624
3-[3-[cyclopropylmethyl(methyl)amino]-2-hydroxypropoxy]benzonitrile
CID 54884113
2-[3-[[(1S)-1-cyclopentylethyl]amino]-2-hydroxypropoxy]benzonitrile
CID 81390213
2-[[[2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]-methylamino]methyl]cyclopentan-1-ol
CID 109394116
4-[2-hydroxy-3-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]propoxy]benzonitrile
CID 111431876
2-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propoxy]benzonitrile
CID 154193939
2-(2-hydroxy-3-piperidin-1-ylpropoxy)benzonitrile
CID 43288772
2-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]benzonitrile
CID 156510989
2-[2-hydroxy-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propoxy]benzonitrile
CID 66391718
2-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]benzonitrile
CID 141397813
1-(4-aminophenoxy)-3-[cyclopropylmethyl(methyl)amino]propan-2-ol
CID 54884486

Frequently Asked Questions

What is the IUPAC name of 2-[3-[cyclobutylmethyl(methyl)amino]-2-hydroxypropoxy]benzonitrile?
The IUPAC name of 2-[3-[cyclobutylmethyl(methyl)amino]-2-hydroxypropoxy]benzonitrile (CID 62861669) is 2-[3-[cyclobutylmethyl(methyl)amino]-2-hydroxypropoxy]benzonitrile.
What is the SMILES notation for 2-[3-[cyclobutylmethyl(methyl)amino]-2-hydroxypropoxy]benzonitrile?
The canonical SMILES for 2-[3-[cyclobutylmethyl(methyl)amino]-2-hydroxypropoxy]benzonitrile is CN(CC(O)COc1ccccc1C#N)CC1CCC1.
What is the InChIKey of 2-[3-[cyclobutylmethyl(methyl)amino]-2-hydroxypropoxy]benzonitrile?
The InChIKey is AQNNPDLKVOVCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-18(10-13-5-4-6-13)11-15(19)12-20-16-8-3-2-7-14(16)9-17/h2-3,7-8,13,15,19H,4-6,10-12H2,1H3.
What are the key properties of 2-[3-[cyclobutylmethyl(methyl)amino]-2-hydroxypropoxy]benzonitrile?
2-[3-[cyclobutylmethyl(methyl)amino]-2-hydroxypropoxy]benzonitrile has a molecular weight of 274.36 g/mol, XLogP of 2.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[cyclobutylmethyl(methyl)amino]-2-hydroxypropoxy]benzonitrile is sourced from PubChem (CID 62861669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).