4-[3-[[(4-phenyloxan-4-yl)methylamino]methyl]phenoxy]butanenitrile

C23H28N2O2 — CID 119108953

IUPAC4-[3-[[(4-phenyloxan-4-yl)methylamino]methyl]phenoxy]butanenitrile
SMILESN#CCCCOc1cccc(CNCC2(c3ccccc3)CCOCC2)c1
InChIInChI=1S/C23H28N2O2/c24-13-4-5-14-27-22-10-6-7-20(17-22)18-25-19-23(11-15-26-16-12-23)21-8-2-1-3-9-21/h1-3,6-10,17,25H,4-5,11-12,14-16,18-19H2
InChIKeyLFOOCGDTMXKPCV-UHFFFAOYSA-N
MW364.49 g/mol
LogP4.21
Rot. Bonds9

About 4-[3-[[(4-phenyloxan-4-yl)methylamino]methyl]phenoxy]butanenitrile

4-[3-[[(4-phenyloxan-4-yl)methylamino]methyl]phenoxy]butanenitrile (PubChem CID 119108953) has the molecular formula C23H28N2O2 and a molecular weight of 364.49 g/mol. Its IUPAC name is 4-[3-[[(4-phenyloxan-4-yl)methylamino]methyl]phenoxy]butanenitrile.

Molecular Properties

Compound Name4-[3-[[(4-phenyloxan-4-yl)methylamino]methyl]phenoxy]butanenitrile
PubChem CID119108953
Molecular FormulaC23H28N2O2
Molecular Weight364.49 g/mol
Exact Mass364.22
IUPAC Name4-[3-[[(4-phenyloxan-4-yl)methylamino]methyl]phenoxy]butanenitrile
SMILESN#CCCCOc1cccc(CNCC2(c3ccccc3)CCOCC2)c1
InChIInChI=1S/C23H28N2O2/c24-13-4-5-14-27-22-10-6-7-20(17-22)18-25-19-23(11-15-26-16-12-23)21-8-2-1-3-9-21/h1-3,6-10,17,25H,4-5,11-12,14-16,18-19H2
InChIKeyLFOOCGDTMXKPCV-UHFFFAOYSA-N
XLogP4.21
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[[[4-(4-chlorophenyl)oxan-4-yl]methylamino]methyl]phenoxy]butanenitrile
CID 119109102
4-[3-[[(4-hydroxythian-4-yl)methylamino]methyl]phenoxy]butanenitrile
CID 111436774
2-[3-[[(4-hydroxyoxan-4-yl)methylamino]methyl]phenoxy]acetonitrile
CID 81130666
4-[3-[[(2-morpholin-4-yl-2-phenylethyl)amino]methyl]phenoxy]butanenitrile
CID 119108874
4-[[[3-(3-methoxypropoxy)phenyl]methylamino]methyl]oxan-4-ol
CID 119115069
5-[[3-(3-cyanopropoxy)phenyl]methylamino]pentanenitrile
CID 119115335
4-[3-[(2-morpholin-4-ylpropylamino)methyl]phenoxy]butanenitrile
CID 119108890
4-[3-[[[3-(hydroxymethyl)phenyl]methylamino]methyl]phenoxy]butanenitrile
CID 119123747
4-[3-[[(4-methylphenyl)methylamino]methyl]phenoxy]butanenitrile
CID 119108791
2-[[3-[[(4-hydroxyoxan-4-yl)methylamino]methyl]phenoxy]methyl]benzonitrile
CID 119126398
N-[(4-methyloxan-4-yl)methyl]-1-(3-propoxyphenyl)methanamine
CID 103743629
3-[[[4-(3-fluorophenyl)oxan-4-yl]methylamino]methyl]benzonitrile
CID 47627698

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[(4-phenyloxan-4-yl)methylamino]methyl]phenoxy]butanenitrile?
The IUPAC name of 4-[3-[[(4-phenyloxan-4-yl)methylamino]methyl]phenoxy]butanenitrile (CID 119108953) is 4-[3-[[(4-phenyloxan-4-yl)methylamino]methyl]phenoxy]butanenitrile.
What is the SMILES notation for 4-[3-[[(4-phenyloxan-4-yl)methylamino]methyl]phenoxy]butanenitrile?
The canonical SMILES for 4-[3-[[(4-phenyloxan-4-yl)methylamino]methyl]phenoxy]butanenitrile is N#CCCCOc1cccc(CNCC2(c3ccccc3)CCOCC2)c1.
What is the InChIKey of 4-[3-[[(4-phenyloxan-4-yl)methylamino]methyl]phenoxy]butanenitrile?
The InChIKey is LFOOCGDTMXKPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O2/c24-13-4-5-14-27-22-10-6-7-20(17-22)18-25-19-23(11-15-26-16-12-23)21-8-2-1-3-9-21/h1-3,6-10,17,25H,4-5,11-12,14-16,18-19H2.
What are the key properties of 4-[3-[[(4-phenyloxan-4-yl)methylamino]methyl]phenoxy]butanenitrile?
4-[3-[[(4-phenyloxan-4-yl)methylamino]methyl]phenoxy]butanenitrile has a molecular weight of 364.49 g/mol, XLogP of 4.21, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[(4-phenyloxan-4-yl)methylamino]methyl]phenoxy]butanenitrile is sourced from PubChem (CID 119108953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).