3-[4-(hydroxymethyl)phenoxy]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile

C16H22N2O2 — CID 79649732

IUPAC3-[4-(hydroxymethyl)phenoxy]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
SMILESCC(C)NC1(C#N)CCC(Oc2ccc(CO)cc2)C1
InChIInChI=1S/C16H22N2O2/c1-12(2)18-16(11-17)8-7-15(9-16)20-14-5-3-13(10-19)4-6-14/h3-6,12,15,18-19H,7-10H2,1-2H3
InChIKeyXUJKXADVMHZREG-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.37
Rot. Bonds5

About 3-[4-(hydroxymethyl)phenoxy]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile

3-[4-(hydroxymethyl)phenoxy]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile (PubChem CID 79649732) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 3-[4-(hydroxymethyl)phenoxy]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name3-[4-(hydroxymethyl)phenoxy]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
PubChem CID79649732
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name3-[4-(hydroxymethyl)phenoxy]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
SMILESCC(C)NC1(C#N)CCC(Oc2ccc(CO)cc2)C1
InChIInChI=1S/C16H22N2O2/c1-12(2)18-16(11-17)8-7-15(9-16)20-14-5-3-13(10-19)4-6-14/h3-6,12,15,18-19H,7-10H2,1-2H3
InChIKeyXUJKXADVMHZREG-UHFFFAOYSA-N
XLogP2.37
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(hydroxymethyl)phenoxy]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 79626579
3-(4-ethylphenoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79650276
3-[4-(hydroxymethyl)phenoxy]-1-(methylamino)cyclopentane-1-carbonitrile
CID 79649579
1-(cyclopropylamino)-3-[4-(hydroxymethyl)phenoxy]cyclohexane-1-carbonitrile
CID 79626729
3-(4-nitrophenoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79644592
3-(3,4-dimethylphenoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79650437
3-(3,4-difluorophenoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79650522
3-[4-(hydroxymethyl)phenoxy]-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid
CID 79646691
3-(4-ethylphenoxy)-1-(methylamino)cyclopentane-1-carbonitrile
CID 79650115
3-methoxy-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79639311
2-[4-[3-(hydroxymethyl)-3-(propan-2-ylamino)cyclopentyl]oxyphenyl]ethanol
CID 107710114
3-(2-fluoro-5-methylphenoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79650689

Frequently Asked Questions

What is the IUPAC name of 3-[4-(hydroxymethyl)phenoxy]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile?
The IUPAC name of 3-[4-(hydroxymethyl)phenoxy]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile (CID 79649732) is 3-[4-(hydroxymethyl)phenoxy]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile.
What is the SMILES notation for 3-[4-(hydroxymethyl)phenoxy]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile?
The canonical SMILES for 3-[4-(hydroxymethyl)phenoxy]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile is CC(C)NC1(C#N)CCC(Oc2ccc(CO)cc2)C1.
What is the InChIKey of 3-[4-(hydroxymethyl)phenoxy]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile?
The InChIKey is XUJKXADVMHZREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-12(2)18-16(11-17)8-7-15(9-16)20-14-5-3-13(10-19)4-6-14/h3-6,12,15,18-19H,7-10H2,1-2H3.
What are the key properties of 3-[4-(hydroxymethyl)phenoxy]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile?
3-[4-(hydroxymethyl)phenoxy]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile has a molecular weight of 274.36 g/mol, XLogP of 2.37, 5 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-(propan-2-ylamino)cyclopentane-1-carbonitrile is sourced from PubChem (CID 79649732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).