3-[4-(hydroxymethyl)phenoxy]-1-(methylamino)cyclopentane-1-carbonitrile

C14H18N2O2 — CID 79649579

IUPAC3-[4-(hydroxymethyl)phenoxy]-1-(methylamino)cyclopentane-1-carbonitrile
SMILESCNC1(C#N)CCC(Oc2ccc(CO)cc2)C1
InChIInChI=1S/C14H18N2O2/c1-16-14(10-15)7-6-13(8-14)18-12-4-2-11(9-17)3-5-12/h2-5,13,16-17H,6-9H2,1H3
InChIKeyWGYAHJUFFOENJI-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.59
Rot. Bonds4

About 3-[4-(hydroxymethyl)phenoxy]-1-(methylamino)cyclopentane-1-carbonitrile

3-[4-(hydroxymethyl)phenoxy]-1-(methylamino)cyclopentane-1-carbonitrile (PubChem CID 79649579) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-[4-(hydroxymethyl)phenoxy]-1-(methylamino)cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name3-[4-(hydroxymethyl)phenoxy]-1-(methylamino)cyclopentane-1-carbonitrile
PubChem CID79649579
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name3-[4-(hydroxymethyl)phenoxy]-1-(methylamino)cyclopentane-1-carbonitrile
SMILESCNC1(C#N)CCC(Oc2ccc(CO)cc2)C1
InChIInChI=1S/C14H18N2O2/c1-16-14(10-15)7-6-13(8-14)18-12-4-2-11(9-17)3-5-12/h2-5,13,16-17H,6-9H2,1H3
InChIKeyWGYAHJUFFOENJI-UHFFFAOYSA-N
XLogP1.59
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(hydroxymethyl)phenoxy]-1-(methylamino)cyclopentane-1-carbonitrile?
The IUPAC name of 3-[4-(hydroxymethyl)phenoxy]-1-(methylamino)cyclopentane-1-carbonitrile (CID 79649579) is 3-[4-(hydroxymethyl)phenoxy]-1-(methylamino)cyclopentane-1-carbonitrile.
What is the SMILES notation for 3-[4-(hydroxymethyl)phenoxy]-1-(methylamino)cyclopentane-1-carbonitrile?
The canonical SMILES for 3-[4-(hydroxymethyl)phenoxy]-1-(methylamino)cyclopentane-1-carbonitrile is CNC1(C#N)CCC(Oc2ccc(CO)cc2)C1.
What is the InChIKey of 3-[4-(hydroxymethyl)phenoxy]-1-(methylamino)cyclopentane-1-carbonitrile?
The InChIKey is WGYAHJUFFOENJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-16-14(10-15)7-6-13(8-14)18-12-4-2-11(9-17)3-5-12/h2-5,13,16-17H,6-9H2,1H3.
What are the key properties of 3-[4-(hydroxymethyl)phenoxy]-1-(methylamino)cyclopentane-1-carbonitrile?
3-[4-(hydroxymethyl)phenoxy]-1-(methylamino)cyclopentane-1-carbonitrile has a molecular weight of 246.31 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(hydroxymethyl)phenoxy]-1-(methylamino)cyclopentane-1-carbonitrile is sourced from PubChem (CID 79649579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).