1-(cyclopropylamino)-3-[4-(hydroxymethyl)phenoxy]cyclohexane-1-carbonitrile

C17H22N2O2 — CID 79626729

IUPAC1-(cyclopropylamino)-3-[4-(hydroxymethyl)phenoxy]cyclohexane-1-carbonitrile
SMILESN#CC1(NC2CC2)CCCC(Oc2ccc(CO)cc2)C1
InChIInChI=1S/C17H22N2O2/c18-12-17(19-14-5-6-14)9-1-2-16(10-17)21-15-7-3-13(11-20)4-8-15/h3-4,7-8,14,16,19-20H,1-2,5-6,9-11H2
InChIKeyNDMDRSVPYWAQRC-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.51
Rot. Bonds5

About 1-(cyclopropylamino)-3-[4-(hydroxymethyl)phenoxy]cyclohexane-1-carbonitrile

1-(cyclopropylamino)-3-[4-(hydroxymethyl)phenoxy]cyclohexane-1-carbonitrile (PubChem CID 79626729) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 1-(cyclopropylamino)-3-[4-(hydroxymethyl)phenoxy]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(cyclopropylamino)-3-[4-(hydroxymethyl)phenoxy]cyclohexane-1-carbonitrile
PubChem CID79626729
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name1-(cyclopropylamino)-3-[4-(hydroxymethyl)phenoxy]cyclohexane-1-carbonitrile
SMILESN#CC1(NC2CC2)CCCC(Oc2ccc(CO)cc2)C1
InChIInChI=1S/C17H22N2O2/c18-12-17(19-14-5-6-14)9-1-2-16(10-17)21-15-7-3-13(11-20)4-8-15/h3-4,7-8,14,16,19-20H,1-2,5-6,9-11H2
InChIKeyNDMDRSVPYWAQRC-UHFFFAOYSA-N
XLogP2.51
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.51
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-(hydroxymethyl)phenoxy]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79649732
3-[4-(hydroxymethyl)phenoxy]-1-(methylamino)cyclopentane-1-carbonitrile
CID 79649579
3-(4-ethylphenoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79650276
1-(cyclopropylamino)-3-(2,3-dimethylphenoxy)cyclohexane-1-carbonitrile
CID 79626720
3-(4-ethylphenoxy)-1-(methylamino)cyclopentane-1-carbonitrile
CID 79650115
3-(1,3-benzodioxol-5-yloxy)-1-(cyclopropylamino)cyclopentane-1-carbonitrile
CID 79639746
1-(cyclopropylamino)-3-(3,3,3-trifluoropropoxy)cyclohexane-1-carbonitrile
CID 82956736
[4-[3-[4-(hydroxymethyl)phenoxy]cyclohexyl]oxyphenyl]methanol
CID 118229827
1-(ethylamino)-3-(4-nitrophenoxy)cyclohexane-1-carbonitrile
CID 79628804
methyl 3-[4-(hydroxymethyl)phenoxy]-1-(methylamino)cyclohexane-1-carboxylate
CID 79634581
[4-[4-[4-(hydroxymethyl)phenoxy]cyclohexyl]oxyphenyl]methanol
CID 118229832

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylamino)-3-[4-(hydroxymethyl)phenoxy]cyclohexane-1-carbonitrile?
The IUPAC name of 1-(cyclopropylamino)-3-[4-(hydroxymethyl)phenoxy]cyclohexane-1-carbonitrile (CID 79626729) is 1-(cyclopropylamino)-3-[4-(hydroxymethyl)phenoxy]cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(cyclopropylamino)-3-[4-(hydroxymethyl)phenoxy]cyclohexane-1-carbonitrile?
The canonical SMILES for 1-(cyclopropylamino)-3-[4-(hydroxymethyl)phenoxy]cyclohexane-1-carbonitrile is N#CC1(NC2CC2)CCCC(Oc2ccc(CO)cc2)C1.
What is the InChIKey of 1-(cyclopropylamino)-3-[4-(hydroxymethyl)phenoxy]cyclohexane-1-carbonitrile?
The InChIKey is NDMDRSVPYWAQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c18-12-17(19-14-5-6-14)9-1-2-16(10-17)21-15-7-3-13(11-20)4-8-15/h3-4,7-8,14,16,19-20H,1-2,5-6,9-11H2.
What are the key properties of 1-(cyclopropylamino)-3-[4-(hydroxymethyl)phenoxy]cyclohexane-1-carbonitrile?
1-(cyclopropylamino)-3-[4-(hydroxymethyl)phenoxy]cyclohexane-1-carbonitrile has a molecular weight of 286.38 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylamino)-3-[4-(hydroxymethyl)phenoxy]cyclohexane-1-carbonitrile is sourced from PubChem (CID 79626729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).