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

C23H27ClN2O2 — CID 119109102

IUPAC4-[3-[[[4-(4-chlorophenyl)oxan-4-yl]methylamino]methyl]phenoxy]butanenitrile
SMILESN#CCCCOc1cccc(CNCC2(c3ccc(Cl)cc3)CCOCC2)c1
InChIInChI=1S/C23H27ClN2O2/c24-21-8-6-20(7-9-21)23(10-14-27-15-11-23)18-26-17-19-4-3-5-22(16-19)28-13-2-1-12-25/h3-9,16,26H,1-2,10-11,13-15,17-18H2
InChIKeySSACSERKRHQJMV-UHFFFAOYSA-N
MW398.93 g/mol
LogP4.86
Rot. Bonds9

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

4-[3-[[[4-(4-chlorophenyl)oxan-4-yl]methylamino]methyl]phenoxy]butanenitrile (PubChem CID 119109102) has the molecular formula C23H27ClN2O2 and a molecular weight of 398.93 g/mol. Its IUPAC name is 4-[3-[[[4-(4-chlorophenyl)oxan-4-yl]methylamino]methyl]phenoxy]butanenitrile.

Molecular Properties

Compound Name4-[3-[[[4-(4-chlorophenyl)oxan-4-yl]methylamino]methyl]phenoxy]butanenitrile
PubChem CID119109102
Molecular FormulaC23H27ClN2O2
Molecular Weight398.93 g/mol
Exact Mass398.18
IUPAC Name4-[3-[[[4-(4-chlorophenyl)oxan-4-yl]methylamino]methyl]phenoxy]butanenitrile
SMILESN#CCCCOc1cccc(CNCC2(c3ccc(Cl)cc3)CCOCC2)c1
InChIInChI=1S/C23H27ClN2O2/c24-21-8-6-20(7-9-21)23(10-14-27-15-11-23)18-26-17-19-4-3-5-22(16-19)28-13-2-1-12-25/h3-9,16,26H,1-2,10-11,13-15,17-18H2
InChIKeySSACSERKRHQJMV-UHFFFAOYSA-N
XLogP4.86
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.93
LogP ≤ 54.86
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-phenyloxan-4-yl)methylamino]methyl]phenoxy]butanenitrile
CID 119108953
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-(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-[[(2-morpholin-4-yl-2-phenylethyl)amino]methyl]phenoxy]butanenitrile
CID 119108874
4-[3-[[[3-(hydroxymethyl)phenyl]methylamino]methyl]phenoxy]butanenitrile
CID 119123747
4-[3-[[(4-methylphenyl)methylamino]methyl]phenoxy]butanenitrile
CID 119108791
N-[(4-methyloxan-4-yl)methyl]-1-(3-propoxyphenyl)methanamine
CID 103743629
5-[[[4-(4-chlorophenyl)oxan-4-yl]methylamino]methyl]furan-2-carbonitrile
CID 119138468
1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-[1-(3-methoxyphenyl)propan-2-yl]urea
CID 86943218

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[[4-(4-chlorophenyl)oxan-4-yl]methylamino]methyl]phenoxy]butanenitrile?
The IUPAC name of 4-[3-[[[4-(4-chlorophenyl)oxan-4-yl]methylamino]methyl]phenoxy]butanenitrile (CID 119109102) is 4-[3-[[[4-(4-chlorophenyl)oxan-4-yl]methylamino]methyl]phenoxy]butanenitrile.
What is the SMILES notation for 4-[3-[[[4-(4-chlorophenyl)oxan-4-yl]methylamino]methyl]phenoxy]butanenitrile?
The canonical SMILES for 4-[3-[[[4-(4-chlorophenyl)oxan-4-yl]methylamino]methyl]phenoxy]butanenitrile is N#CCCCOc1cccc(CNCC2(c3ccc(Cl)cc3)CCOCC2)c1.
What is the InChIKey of 4-[3-[[[4-(4-chlorophenyl)oxan-4-yl]methylamino]methyl]phenoxy]butanenitrile?
The InChIKey is SSACSERKRHQJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O2/c24-21-8-6-20(7-9-21)23(10-14-27-15-11-23)18-26-17-19-4-3-5-22(16-19)28-13-2-1-12-25/h3-9,16,26H,1-2,10-11,13-15,17-18H2.
What are the key properties of 4-[3-[[[4-(4-chlorophenyl)oxan-4-yl]methylamino]methyl]phenoxy]butanenitrile?
4-[3-[[[4-(4-chlorophenyl)oxan-4-yl]methylamino]methyl]phenoxy]butanenitrile has a molecular weight of 398.93 g/mol, XLogP of 4.86, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[[4-(4-chlorophenyl)oxan-4-yl]methylamino]methyl]phenoxy]butanenitrile is sourced from PubChem (CID 119109102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).