3-[[[3-(2,6-dimethylmorpholin-4-yl)-2-hydroxypropyl]-prop-2-enylamino]methyl]benzonitrile

C20H29N3O2 — CID 111106087

IUPAC3-[[[3-(2,6-dimethylmorpholin-4-yl)-2-hydroxypropyl]-prop-2-enylamino]methyl]benzonitrile
SMILESC=CCN(Cc1cccc(C#N)c1)CC(O)CN1CC(C)OC(C)C1
InChIInChI=1S/C20H29N3O2/c1-4-8-22(13-19-7-5-6-18(9-19)10-21)14-20(24)15-23-11-16(2)25-17(3)12-23/h4-7,9,16-17,20,24H,1,8,11-15H2,2-3H3
InChIKeyKPBKPTUHJHMVAR-UHFFFAOYSA-N
MW343.47 g/mol
LogP2.02
Rot. Bonds8

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

3-[[[3-(2,6-dimethylmorpholin-4-yl)-2-hydroxypropyl]-prop-2-enylamino]methyl]benzonitrile (PubChem CID 111106087) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is 3-[[[3-(2,6-dimethylmorpholin-4-yl)-2-hydroxypropyl]-prop-2-enylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[[3-(2,6-dimethylmorpholin-4-yl)-2-hydroxypropyl]-prop-2-enylamino]methyl]benzonitrile
PubChem CID111106087
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC Name3-[[[3-(2,6-dimethylmorpholin-4-yl)-2-hydroxypropyl]-prop-2-enylamino]methyl]benzonitrile
SMILESC=CCN(Cc1cccc(C#N)c1)CC(O)CN1CC(C)OC(C)C1
InChIInChI=1S/C20H29N3O2/c1-4-8-22(13-19-7-5-6-18(9-19)10-21)14-20(24)15-23-11-16(2)25-17(3)12-23/h4-7,9,16-17,20,24H,1,8,11-15H2,2-3H3
InChIKeyKPBKPTUHJHMVAR-UHFFFAOYSA-N
XLogP2.02
TPSA59.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[[3-(2,6-dimethylmorpholin-4-yl)-2-hydroxypropyl]-prop-2-enylamino]methyl]benzonitrile?
The IUPAC name of 3-[[[3-(2,6-dimethylmorpholin-4-yl)-2-hydroxypropyl]-prop-2-enylamino]methyl]benzonitrile (CID 111106087) is 3-[[[3-(2,6-dimethylmorpholin-4-yl)-2-hydroxypropyl]-prop-2-enylamino]methyl]benzonitrile.
What is the SMILES notation for 3-[[[3-(2,6-dimethylmorpholin-4-yl)-2-hydroxypropyl]-prop-2-enylamino]methyl]benzonitrile?
The canonical SMILES for 3-[[[3-(2,6-dimethylmorpholin-4-yl)-2-hydroxypropyl]-prop-2-enylamino]methyl]benzonitrile is C=CCN(Cc1cccc(C#N)c1)CC(O)CN1CC(C)OC(C)C1.
What is the InChIKey of 3-[[[3-(2,6-dimethylmorpholin-4-yl)-2-hydroxypropyl]-prop-2-enylamino]methyl]benzonitrile?
The InChIKey is KPBKPTUHJHMVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2/c1-4-8-22(13-19-7-5-6-18(9-19)10-21)14-20(24)15-23-11-16(2)25-17(3)12-23/h4-7,9,16-17,20,24H,1,8,11-15H2,2-3H3.
What are the key properties of 3-[[[3-(2,6-dimethylmorpholin-4-yl)-2-hydroxypropyl]-prop-2-enylamino]methyl]benzonitrile?
3-[[[3-(2,6-dimethylmorpholin-4-yl)-2-hydroxypropyl]-prop-2-enylamino]methyl]benzonitrile has a molecular weight of 343.47 g/mol, XLogP of 2.02, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[3-(2,6-dimethylmorpholin-4-yl)-2-hydroxypropyl]-prop-2-enylamino]methyl]benzonitrile is sourced from PubChem (CID 111106087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).