4-[3-[[(2-morpholin-4-yl-2-phenylethyl)amino]methyl]phenoxy]butanenitrile

C23H29N3O2 — CID 119108874

IUPAC4-[3-[[(2-morpholin-4-yl-2-phenylethyl)amino]methyl]phenoxy]butanenitrile
SMILESN#CCCCOc1cccc(CNCC(c2ccccc2)N2CCOCC2)c1
InChIInChI=1S/C23H29N3O2/c24-11-4-5-14-28-22-10-6-7-20(17-22)18-25-19-23(21-8-2-1-3-9-21)26-12-15-27-16-13-26/h1-3,6-10,17,23,25H,4-5,12-16,18-19H2
InChIKeyFKNIMMAJOYNQFJ-UHFFFAOYSA-N
MW379.50 g/mol
LogP3.53
Rot. Bonds10

About 4-[3-[[(2-morpholin-4-yl-2-phenylethyl)amino]methyl]phenoxy]butanenitrile

4-[3-[[(2-morpholin-4-yl-2-phenylethyl)amino]methyl]phenoxy]butanenitrile (PubChem CID 119108874) has the molecular formula C23H29N3O2 and a molecular weight of 379.50 g/mol. Its IUPAC name is 4-[3-[[(2-morpholin-4-yl-2-phenylethyl)amino]methyl]phenoxy]butanenitrile.

Molecular Properties

Compound Name4-[3-[[(2-morpholin-4-yl-2-phenylethyl)amino]methyl]phenoxy]butanenitrile
PubChem CID119108874
Molecular FormulaC23H29N3O2
Molecular Weight379.50 g/mol
Exact Mass379.23
IUPAC Name4-[3-[[(2-morpholin-4-yl-2-phenylethyl)amino]methyl]phenoxy]butanenitrile
SMILESN#CCCCOc1cccc(CNCC(c2ccccc2)N2CCOCC2)c1
InChIInChI=1S/C23H29N3O2/c24-11-4-5-14-28-22-10-6-7-20(17-22)18-25-19-23(21-8-2-1-3-9-21)26-12-15-27-16-13-26/h1-3,6-10,17,23,25H,4-5,12-16,18-19H2
InChIKeyFKNIMMAJOYNQFJ-UHFFFAOYSA-N
XLogP3.53
TPSA57.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[(2-morpholin-4-ylpropylamino)methyl]phenoxy]butanenitrile
CID 119108890
4-[3-[[(4-phenyloxan-4-yl)methylamino]methyl]phenoxy]butanenitrile
CID 119108953
3-[[[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]methyl]benzonitrile
CID 94182908
5-[[3-(3-cyanopropoxy)phenyl]methylamino]pentanenitrile
CID 119115335
N-[(3,4-dimethylphenyl)methyl]-2-morpholin-4-yl-2-phenylethanamine
CID 78849561
3-[[[(2S)-2-(3-methylphenyl)-2-morpholin-4-ylethyl]amino]methyl]benzonitrile
CID 38071417
3-[[[2-(3-methylphenyl)-2-morpholin-4-ylethyl]amino]methyl]benzonitrile
CID 47030764
4-[3-[[[3-(hydroxymethyl)phenyl]methylamino]methyl]phenoxy]butanenitrile
CID 119123747
3-[[(2-phenyl-2-pyrrolidin-1-ylethyl)amino]methyl]phenol
CID 82045257
4-[3-[[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]methyl]phenoxy]butanenitrile
CID 119108897
2-methyl-N-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]propan-1-amine
CID 39400901
4-[3-[[(4-methylphenyl)methylamino]methyl]phenoxy]butanenitrile
CID 119108791

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[(2-morpholin-4-yl-2-phenylethyl)amino]methyl]phenoxy]butanenitrile?
The IUPAC name of 4-[3-[[(2-morpholin-4-yl-2-phenylethyl)amino]methyl]phenoxy]butanenitrile (CID 119108874) is 4-[3-[[(2-morpholin-4-yl-2-phenylethyl)amino]methyl]phenoxy]butanenitrile.
What is the SMILES notation for 4-[3-[[(2-morpholin-4-yl-2-phenylethyl)amino]methyl]phenoxy]butanenitrile?
The canonical SMILES for 4-[3-[[(2-morpholin-4-yl-2-phenylethyl)amino]methyl]phenoxy]butanenitrile is N#CCCCOc1cccc(CNCC(c2ccccc2)N2CCOCC2)c1.
What is the InChIKey of 4-[3-[[(2-morpholin-4-yl-2-phenylethyl)amino]methyl]phenoxy]butanenitrile?
The InChIKey is FKNIMMAJOYNQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2/c24-11-4-5-14-28-22-10-6-7-20(17-22)18-25-19-23(21-8-2-1-3-9-21)26-12-15-27-16-13-26/h1-3,6-10,17,23,25H,4-5,12-16,18-19H2.
What are the key properties of 4-[3-[[(2-morpholin-4-yl-2-phenylethyl)amino]methyl]phenoxy]butanenitrile?
4-[3-[[(2-morpholin-4-yl-2-phenylethyl)amino]methyl]phenoxy]butanenitrile has a molecular weight of 379.50 g/mol, XLogP of 3.53, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[(2-morpholin-4-yl-2-phenylethyl)amino]methyl]phenoxy]butanenitrile is sourced from PubChem (CID 119108874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).