3-[[3-[[(1-hydroxycycloheptyl)methylamino]methyl]phenoxy]methyl]benzonitrile

C23H28N2O2 — CID 166209562

IUPAC3-[[3-[[(1-hydroxycycloheptyl)methylamino]methyl]phenoxy]methyl]benzonitrile
SMILESN#Cc1cccc(COc2cccc(CNCC3(O)CCCCCC3)c2)c1
InChIInChI=1S/C23H28N2O2/c24-15-19-7-5-9-21(13-19)17-27-22-10-6-8-20(14-22)16-25-18-23(26)11-3-1-2-4-12-23/h5-10,13-14,25-26H,1-4,11-12,16-18H2
InChIKeyHHLQUPPEEKANSH-UHFFFAOYSA-N
MW364.49 g/mol
LogP4.31
Rot. Bonds7

About 3-[[3-[[(1-hydroxycycloheptyl)methylamino]methyl]phenoxy]methyl]benzonitrile

3-[[3-[[(1-hydroxycycloheptyl)methylamino]methyl]phenoxy]methyl]benzonitrile (PubChem CID 166209562) has the molecular formula C23H28N2O2 and a molecular weight of 364.49 g/mol. Its IUPAC name is 3-[[3-[[(1-hydroxycycloheptyl)methylamino]methyl]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[3-[[(1-hydroxycycloheptyl)methylamino]methyl]phenoxy]methyl]benzonitrile
PubChem CID166209562
Molecular FormulaC23H28N2O2
Molecular Weight364.49 g/mol
Exact Mass364.22
IUPAC Name3-[[3-[[(1-hydroxycycloheptyl)methylamino]methyl]phenoxy]methyl]benzonitrile
SMILESN#Cc1cccc(COc2cccc(CNCC3(O)CCCCCC3)c2)c1
InChIInChI=1S/C23H28N2O2/c24-15-19-7-5-9-21(13-19)17-27-22-10-6-8-20(14-22)16-25-18-23(26)11-3-1-2-4-12-23/h5-10,13-14,25-26H,1-4,11-12,16-18H2
InChIKeyHHLQUPPEEKANSH-UHFFFAOYSA-N
XLogP4.31
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(1-hydroxycyclohexyl)methylamino]methyl]benzonitrile
CID 54936607
1-[[(3-ethoxyphenyl)methylamino]methyl]cycloheptan-1-ol
CID 60908745
N-[3-[(3-cyanophenyl)methoxy]phenyl]-1-hydroxycyclopentane-1-carboxamide
CID 110907346
3-[[3-[[(2-hydroxy-2-methylpropyl)amino]methyl]phenoxy]methyl]benzonitrile
CID 119128637
3-[(1-hydroxycyclohexyl)methoxy]benzonitrile
CID 65213745
1-[(3-cyanophenyl)methyl]-3-[(1-hydroxycyclohexyl)methyl]urea
CID 110936552
1-[[(3-propan-2-yloxyphenyl)methylamino]methyl]cyclohexan-1-ol
CID 62866200
3-[[3-(hydroxymethyl)phenoxy]methyl]benzonitrile
CID 28561914
2-[[3-[[(4-hydroxyoxan-4-yl)methylamino]methyl]phenoxy]methyl]benzonitrile
CID 119126398
3-[[3-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]benzonitrile
CID 111112632
2-[3-[[(4-hydroxyoxan-4-yl)methylamino]methyl]phenoxy]acetonitrile
CID 81130666
1-[[[3-(hydroxymethyl)phenyl]methylamino]methyl]cyclohexan-1-ol
CID 107230629

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[[(1-hydroxycycloheptyl)methylamino]methyl]phenoxy]methyl]benzonitrile?
The IUPAC name of 3-[[3-[[(1-hydroxycycloheptyl)methylamino]methyl]phenoxy]methyl]benzonitrile (CID 166209562) is 3-[[3-[[(1-hydroxycycloheptyl)methylamino]methyl]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 3-[[3-[[(1-hydroxycycloheptyl)methylamino]methyl]phenoxy]methyl]benzonitrile?
The canonical SMILES for 3-[[3-[[(1-hydroxycycloheptyl)methylamino]methyl]phenoxy]methyl]benzonitrile is N#Cc1cccc(COc2cccc(CNCC3(O)CCCCCC3)c2)c1.
What is the InChIKey of 3-[[3-[[(1-hydroxycycloheptyl)methylamino]methyl]phenoxy]methyl]benzonitrile?
The InChIKey is HHLQUPPEEKANSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O2/c24-15-19-7-5-9-21(13-19)17-27-22-10-6-8-20(14-22)16-25-18-23(26)11-3-1-2-4-12-23/h5-10,13-14,25-26H,1-4,11-12,16-18H2.
What are the key properties of 3-[[3-[[(1-hydroxycycloheptyl)methylamino]methyl]phenoxy]methyl]benzonitrile?
3-[[3-[[(1-hydroxycycloheptyl)methylamino]methyl]phenoxy]methyl]benzonitrile has a molecular weight of 364.49 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[[(1-hydroxycycloheptyl)methylamino]methyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 166209562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).