4-[[[3-(2,6-dimethylmorpholin-4-yl)-2-hydroxypropyl]-propan-2-ylamino]methyl]benzonitrile

C20H31N3O2 — CID 111106098

IUPAC4-[[[3-(2,6-dimethylmorpholin-4-yl)-2-hydroxypropyl]-propan-2-ylamino]methyl]benzonitrile
SMILESCC1CN(CC(O)CN(Cc2ccc(C#N)cc2)C(C)C)CC(C)O1
InChIInChI=1S/C20H31N3O2/c1-15(2)23(12-19-7-5-18(9-21)6-8-19)14-20(24)13-22-10-16(3)25-17(4)11-22/h5-8,15-17,20,24H,10-14H2,1-4H3
InChIKeyKXSLVMNRCGSRFI-UHFFFAOYSA-N
MW345.49 g/mol
LogP2.24
Rot. Bonds7

About 4-[[[3-(2,6-dimethylmorpholin-4-yl)-2-hydroxypropyl]-propan-2-ylamino]methyl]benzonitrile

4-[[[3-(2,6-dimethylmorpholin-4-yl)-2-hydroxypropyl]-propan-2-ylamino]methyl]benzonitrile (PubChem CID 111106098) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 4-[[[3-(2,6-dimethylmorpholin-4-yl)-2-hydroxypropyl]-propan-2-ylamino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[[3-(2,6-dimethylmorpholin-4-yl)-2-hydroxypropyl]-propan-2-ylamino]methyl]benzonitrile
PubChem CID111106098
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Name4-[[[3-(2,6-dimethylmorpholin-4-yl)-2-hydroxypropyl]-propan-2-ylamino]methyl]benzonitrile
SMILESCC1CN(CC(O)CN(Cc2ccc(C#N)cc2)C(C)C)CC(C)O1
InChIInChI=1S/C20H31N3O2/c1-15(2)23(12-19-7-5-18(9-21)6-8-19)14-20(24)13-22-10-16(3)25-17(4)11-22/h5-8,15-17,20,24H,10-14H2,1-4H3
InChIKeyKXSLVMNRCGSRFI-UHFFFAOYSA-N
XLogP2.24
TPSA59.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[[3-(2,6-dimethylmorpholin-4-yl)-2-hydroxypropyl]-propan-2-ylamino]methyl]benzonitrile?
The IUPAC name of 4-[[[3-(2,6-dimethylmorpholin-4-yl)-2-hydroxypropyl]-propan-2-ylamino]methyl]benzonitrile (CID 111106098) is 4-[[[3-(2,6-dimethylmorpholin-4-yl)-2-hydroxypropyl]-propan-2-ylamino]methyl]benzonitrile.
What is the SMILES notation for 4-[[[3-(2,6-dimethylmorpholin-4-yl)-2-hydroxypropyl]-propan-2-ylamino]methyl]benzonitrile?
The canonical SMILES for 4-[[[3-(2,6-dimethylmorpholin-4-yl)-2-hydroxypropyl]-propan-2-ylamino]methyl]benzonitrile is CC1CN(CC(O)CN(Cc2ccc(C#N)cc2)C(C)C)CC(C)O1.
What is the InChIKey of 4-[[[3-(2,6-dimethylmorpholin-4-yl)-2-hydroxypropyl]-propan-2-ylamino]methyl]benzonitrile?
The InChIKey is KXSLVMNRCGSRFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-15(2)23(12-19-7-5-18(9-21)6-8-19)14-20(24)13-22-10-16(3)25-17(4)11-22/h5-8,15-17,20,24H,10-14H2,1-4H3.
What are the key properties of 4-[[[3-(2,6-dimethylmorpholin-4-yl)-2-hydroxypropyl]-propan-2-ylamino]methyl]benzonitrile?
4-[[[3-(2,6-dimethylmorpholin-4-yl)-2-hydroxypropyl]-propan-2-ylamino]methyl]benzonitrile has a molecular weight of 345.49 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-(2,6-dimethylmorpholin-4-yl)-2-hydroxypropyl]-propan-2-ylamino]methyl]benzonitrile is sourced from PubChem (CID 111106098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).