3-[[(2R,6S)-2-butyl-6-cyclopropylmorpholin-4-yl]methyl]benzonitrile

C19H26N2O — CID 155911180

IUPAC3-[[(2R,6S)-2-butyl-6-cyclopropylmorpholin-4-yl]methyl]benzonitrile
SMILESCCCC[C@@H]1CN(Cc2cccc(C#N)c2)C[C@H](C2CC2)O1
InChIInChI=1S/C19H26N2O/c1-2-3-7-18-13-21(14-19(22-18)17-8-9-17)12-16-6-4-5-15(10-16)11-20/h4-6,10,17-19H,2-3,7-9,12-14H2,1H3/t18-,19-/m1/s1
InChIKeyZMVWONYJFKDSLB-RTBURBONSA-N
MW298.43 g/mol
LogP3.73
Rot. Bonds6

About 3-[[(2R,6S)-2-butyl-6-cyclopropylmorpholin-4-yl]methyl]benzonitrile

3-[[(2R,6S)-2-butyl-6-cyclopropylmorpholin-4-yl]methyl]benzonitrile (PubChem CID 155911180) has the molecular formula C19H26N2O and a molecular weight of 298.43 g/mol. Its IUPAC name is 3-[[(2R,6S)-2-butyl-6-cyclopropylmorpholin-4-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(2R,6S)-2-butyl-6-cyclopropylmorpholin-4-yl]methyl]benzonitrile
PubChem CID155911180
Molecular FormulaC19H26N2O
Molecular Weight298.43 g/mol
Exact Mass298.20
IUPAC Name3-[[(2R,6S)-2-butyl-6-cyclopropylmorpholin-4-yl]methyl]benzonitrile
SMILESCCCC[C@@H]1CN(Cc2cccc(C#N)c2)C[C@H](C2CC2)O1
InChIInChI=1S/C19H26N2O/c1-2-3-7-18-13-21(14-19(22-18)17-8-9-17)12-16-6-4-5-15(10-16)11-20/h4-6,10,17-19H,2-3,7-9,12-14H2,1H3/t18-,19-/m1/s1
InChIKeyZMVWONYJFKDSLB-RTBURBONSA-N
XLogP3.73
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,6S)-4-[(1-benzylpyrazol-4-yl)methyl]-2-butyl-6-cyclopropylmorpholine
CID 155910754
3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]benzonitrile
CID 58395433
[(2S,6S)-4-benzyl-6-cyclopropylmorpholin-2-yl]methanol
CID 139343303
CID 174927920
CID 174927920
3-[(3,3-diethylazetidin-1-yl)methyl]benzonitrile
CID 79687926
3-[[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzonitrile
CID 129367782
3-[[(3S)-3-(3-methoxypropyl)piperidin-1-yl]methyl]benzonitrile
CID 99926601
3-[[(3R)-3-(3-methoxypropyl)piperidin-1-yl]methyl]benzonitrile
CID 99926603
3-[(2,2,6-trimethylmorpholin-4-yl)methyl]benzonitrile
CID 47430318
3-[(4,4-diethylpiperidin-1-yl)methyl]benzonitrile
CID 63160566
3-[[4-(methylaminomethyl)piperidin-1-yl]methyl]benzonitrile
CID 63251060
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)benzonitrile
CID 43408898

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,6S)-2-butyl-6-cyclopropylmorpholin-4-yl]methyl]benzonitrile?
The IUPAC name of 3-[[(2R,6S)-2-butyl-6-cyclopropylmorpholin-4-yl]methyl]benzonitrile (CID 155911180) is 3-[[(2R,6S)-2-butyl-6-cyclopropylmorpholin-4-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[(2R,6S)-2-butyl-6-cyclopropylmorpholin-4-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[(2R,6S)-2-butyl-6-cyclopropylmorpholin-4-yl]methyl]benzonitrile is CCCC[C@@H]1CN(Cc2cccc(C#N)c2)C[C@H](C2CC2)O1.
What is the InChIKey of 3-[[(2R,6S)-2-butyl-6-cyclopropylmorpholin-4-yl]methyl]benzonitrile?
The InChIKey is ZMVWONYJFKDSLB-RTBURBONSA-N. The full InChI is InChI=1S/C19H26N2O/c1-2-3-7-18-13-21(14-19(22-18)17-8-9-17)12-16-6-4-5-15(10-16)11-20/h4-6,10,17-19H,2-3,7-9,12-14H2,1H3/t18-,19-/m1/s1.
What are the key properties of 3-[[(2R,6S)-2-butyl-6-cyclopropylmorpholin-4-yl]methyl]benzonitrile?
3-[[(2R,6S)-2-butyl-6-cyclopropylmorpholin-4-yl]methyl]benzonitrile has a molecular weight of 298.43 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R,6S)-2-butyl-6-cyclopropylmorpholin-4-yl]methyl]benzonitrile is sourced from PubChem (CID 155911180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).