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

C15H20N2O2 — CID 54884113

IUPAC3-[3-[cyclopropylmethyl(methyl)amino]-2-hydroxypropoxy]benzonitrile
SMILESCN(CC(O)COc1cccc(C#N)c1)CC1CC1
InChIInChI=1S/C15H20N2O2/c1-17(9-12-5-6-12)10-14(18)11-19-15-4-2-3-13(7-15)8-16/h2-4,7,12,14,18H,5-6,9-11H2,1H3
InChIKeyFAQDADFTCWNUCQ-UHFFFAOYSA-N
MW260.34 g/mol
LogP1.64
Rot. Bonds7

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

3-[3-[cyclopropylmethyl(methyl)amino]-2-hydroxypropoxy]benzonitrile (PubChem CID 54884113) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 3-[3-[cyclopropylmethyl(methyl)amino]-2-hydroxypropoxy]benzonitrile.

Molecular Properties

Compound Name3-[3-[cyclopropylmethyl(methyl)amino]-2-hydroxypropoxy]benzonitrile
PubChem CID54884113
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name3-[3-[cyclopropylmethyl(methyl)amino]-2-hydroxypropoxy]benzonitrile
SMILESCN(CC(O)COc1cccc(C#N)c1)CC1CC1
InChIInChI=1S/C15H20N2O2/c1-17(9-12-5-6-12)10-14(18)11-19-15-4-2-3-13(7-15)8-16/h2-4,7,12,14,18H,5-6,9-11H2,1H3
InChIKeyFAQDADFTCWNUCQ-UHFFFAOYSA-N
XLogP1.64
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy]benzonitrile
CID 43288694
3-[2-hydroxy-3-[methyl(propan-2-yl)amino]propoxy]benzonitrile
CID 43288704
3-[2-hydroxy-3-[methyl-(2-methyloxolan-3-yl)amino]propoxy]benzonitrile
CID 82737579
1-(4-aminophenoxy)-3-[cyclopropylmethyl(methyl)amino]propan-2-ol
CID 54884486
3-[3-[1-cyanopropan-2-yl(methyl)amino]-2-hydroxypropoxy]benzonitrile
CID 63225286
3-(2-hydroxy-3-phenoxypropoxy)benzonitrile
CID 109414644
4-[2-hydroxy-3-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]propoxy]benzonitrile
CID 111431876
3-[3-[ethyl(2-methylpropyl)amino]-2-hydroxypropoxy]benzonitrile
CID 43289073
3-(2-hydroxypropoxy)benzonitrile
CID 54593211
3-[3-(cyclopentylamino)-2-hydroxypropoxy]benzonitrile
CID 60904310
2-[3-[cyclobutylmethyl(methyl)amino]-2-hydroxypropoxy]benzonitrile
CID 62861669
3-[2-hydroxy-3-[(3-hydroxycyclopentyl)methylamino]propoxy]benzonitrile
CID 106129921

Frequently Asked Questions

What is the IUPAC name of 3-[3-[cyclopropylmethyl(methyl)amino]-2-hydroxypropoxy]benzonitrile?
The IUPAC name of 3-[3-[cyclopropylmethyl(methyl)amino]-2-hydroxypropoxy]benzonitrile (CID 54884113) is 3-[3-[cyclopropylmethyl(methyl)amino]-2-hydroxypropoxy]benzonitrile.
What is the SMILES notation for 3-[3-[cyclopropylmethyl(methyl)amino]-2-hydroxypropoxy]benzonitrile?
The canonical SMILES for 3-[3-[cyclopropylmethyl(methyl)amino]-2-hydroxypropoxy]benzonitrile is CN(CC(O)COc1cccc(C#N)c1)CC1CC1.
What is the InChIKey of 3-[3-[cyclopropylmethyl(methyl)amino]-2-hydroxypropoxy]benzonitrile?
The InChIKey is FAQDADFTCWNUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-17(9-12-5-6-12)10-14(18)11-19-15-4-2-3-13(7-15)8-16/h2-4,7,12,14,18H,5-6,9-11H2,1H3.
What are the key properties of 3-[3-[cyclopropylmethyl(methyl)amino]-2-hydroxypropoxy]benzonitrile?
3-[3-[cyclopropylmethyl(methyl)amino]-2-hydroxypropoxy]benzonitrile has a molecular weight of 260.34 g/mol, XLogP of 1.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[cyclopropylmethyl(methyl)amino]-2-hydroxypropoxy]benzonitrile is sourced from PubChem (CID 54884113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).