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

C17H24N2O2 — CID 79626579

IUPAC3-[4-(hydroxymethyl)phenoxy]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
SMILESCC(C)NC1(C#N)CCCC(Oc2ccc(CO)cc2)C1
InChIInChI=1S/C17H24N2O2/c1-13(2)19-17(12-18)9-3-4-16(10-17)21-15-7-5-14(11-20)6-8-15/h5-8,13,16,19-20H,3-4,9-11H2,1-2H3
InChIKeyJGCMTJJDMQLZOM-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.76
Rot. Bonds5

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

3-[4-(hydroxymethyl)phenoxy]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile (PubChem CID 79626579) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 3-[4-(hydroxymethyl)phenoxy]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name3-[4-(hydroxymethyl)phenoxy]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
PubChem CID79626579
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name3-[4-(hydroxymethyl)phenoxy]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
SMILESCC(C)NC1(C#N)CCCC(Oc2ccc(CO)cc2)C1
InChIInChI=1S/C17H24N2O2/c1-13(2)19-17(12-18)9-3-4-16(10-17)21-15-7-5-14(11-20)6-8-15/h5-8,13,16,19-20H,3-4,9-11H2,1-2H3
InChIKeyJGCMTJJDMQLZOM-UHFFFAOYSA-N
XLogP2.76
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(hydroxymethyl)phenoxy]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79649732
1-(cyclopropylamino)-3-[4-(hydroxymethyl)phenoxy]cyclohexane-1-carbonitrile
CID 79626729
3-(4-ethylphenoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79650276
3-[4-(hydroxymethyl)phenoxy]-1-(methylamino)cyclopentane-1-carbonitrile
CID 79649579
3-[4-(hydroxymethyl)phenoxy]-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid
CID 79646691
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-ethylphenoxy)-1-(methylamino)cyclopentane-1-carbonitrile
CID 79650115
methyl 3-[4-(hydroxymethyl)phenoxy]-1-(methylamino)cyclohexane-1-carboxylate
CID 79634581
1-(ethylamino)-3-(4-nitrophenoxy)cyclohexane-1-carbonitrile
CID 79628804
3-(2-methoxyethoxy)-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 79625682

Frequently Asked Questions

What is the IUPAC name of 3-[4-(hydroxymethyl)phenoxy]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile?
The IUPAC name of 3-[4-(hydroxymethyl)phenoxy]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile (CID 79626579) is 3-[4-(hydroxymethyl)phenoxy]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile.
What is the SMILES notation for 3-[4-(hydroxymethyl)phenoxy]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile?
The canonical SMILES for 3-[4-(hydroxymethyl)phenoxy]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile is CC(C)NC1(C#N)CCCC(Oc2ccc(CO)cc2)C1.
What is the InChIKey of 3-[4-(hydroxymethyl)phenoxy]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile?
The InChIKey is JGCMTJJDMQLZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-13(2)19-17(12-18)9-3-4-16(10-17)21-15-7-5-14(11-20)6-8-15/h5-8,13,16,19-20H,3-4,9-11H2,1-2H3.
What are the key properties of 3-[4-(hydroxymethyl)phenoxy]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile?
3-[4-(hydroxymethyl)phenoxy]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile has a molecular weight of 288.39 g/mol, XLogP of 2.76, 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)cyclohexane-1-carbonitrile is sourced from PubChem (CID 79626579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).