3-[6-(2,2-dimethylpropyl)morpholin-2-yl]benzonitrile

C16H22N2O — CID 107155080

IUPAC3-[6-(2,2-dimethylpropyl)morpholin-2-yl]benzonitrile
SMILESCC(C)(C)CC1CNCC(c2cccc(C#N)c2)O1
InChIInChI=1S/C16H22N2O/c1-16(2,3)8-14-10-18-11-15(19-14)13-6-4-5-12(7-13)9-17/h4-7,14-15,18H,8,10-11H2,1-3H3
InChIKeyUBLKMEOKFYEGQE-UHFFFAOYSA-N
MW258.37 g/mol
LogP3.02
Rot. Bonds2

About 3-[6-(2,2-dimethylpropyl)morpholin-2-yl]benzonitrile

3-[6-(2,2-dimethylpropyl)morpholin-2-yl]benzonitrile (PubChem CID 107155080) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is 3-[6-(2,2-dimethylpropyl)morpholin-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[6-(2,2-dimethylpropyl)morpholin-2-yl]benzonitrile
PubChem CID107155080
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC Name3-[6-(2,2-dimethylpropyl)morpholin-2-yl]benzonitrile
SMILESCC(C)(C)CC1CNCC(c2cccc(C#N)c2)O1
InChIInChI=1S/C16H22N2O/c1-16(2,3)8-14-10-18-11-15(19-14)13-6-4-5-12(7-13)9-17/h4-7,14-15,18H,8,10-11H2,1-3H3
InChIKeyUBLKMEOKFYEGQE-UHFFFAOYSA-N
XLogP3.02
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(6-methylmorpholin-2-yl)benzonitrile
CID 63991339
3-(6-propan-2-ylmorpholin-2-yl)benzonitrile
CID 113492576
2-(2,6-difluorophenyl)-6-(2,2-dimethylpropyl)morpholine
CID 107155067
3-(6,6-dimethylmorpholin-2-yl)benzonitrile
CID 65102041
3-[(2S)-oxiran-2-yl]benzonitrile
CID 53471231
3-pyrrolidin-3-ylbenzonitrile;hydrochloride
CID 139593331
3-(2,2-dimethyl-1,3-dioxolan-4-yl)benzonitrile
CID 117291540
N-[(2S,4R,6S)-2-(3-cyanophenyl)-6-ethyloxan-4-yl]benzamide
CID 50960702
3-[(1R,2R)-2-(aminomethyl)cyclopropyl]benzonitrile
CID 94556811
(2R)-2-(3-methylphenyl)morpholine
CID 42182782
tert-butyl N-[[5-(3-cyanophenyl)-2-morpholin-2-ylfuran-3-yl]methyl]carbamate
CID 174900584
(2S,6S)-2-(3-chlorophenyl)-6-methylmorpholine
CID 39243005

Frequently Asked Questions

What is the IUPAC name of 3-[6-(2,2-dimethylpropyl)morpholin-2-yl]benzonitrile?
The IUPAC name of 3-[6-(2,2-dimethylpropyl)morpholin-2-yl]benzonitrile (CID 107155080) is 3-[6-(2,2-dimethylpropyl)morpholin-2-yl]benzonitrile.
What is the SMILES notation for 3-[6-(2,2-dimethylpropyl)morpholin-2-yl]benzonitrile?
The canonical SMILES for 3-[6-(2,2-dimethylpropyl)morpholin-2-yl]benzonitrile is CC(C)(C)CC1CNCC(c2cccc(C#N)c2)O1.
What is the InChIKey of 3-[6-(2,2-dimethylpropyl)morpholin-2-yl]benzonitrile?
The InChIKey is UBLKMEOKFYEGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-16(2,3)8-14-10-18-11-15(19-14)13-6-4-5-12(7-13)9-17/h4-7,14-15,18H,8,10-11H2,1-3H3.
What are the key properties of 3-[6-(2,2-dimethylpropyl)morpholin-2-yl]benzonitrile?
3-[6-(2,2-dimethylpropyl)morpholin-2-yl]benzonitrile has a molecular weight of 258.37 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2,2-dimethylpropyl)morpholin-2-yl]benzonitrile is sourced from PubChem (CID 107155080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).