3-[[2-(hydroxymethyl)cyclohexyl]amino]propanenitrile

C10H18N2O — CID 106361139

IUPAC3-[[2-(hydroxymethyl)cyclohexyl]amino]propanenitrile
SMILESN#CCCNC1CCCCC1CO
InChIInChI=1S/C10H18N2O/c11-6-3-7-12-10-5-2-1-4-9(10)8-13/h9-10,12-13H,1-5,7-8H2
InChIKeyCVMKOZZPSGDWED-UHFFFAOYSA-N
MW182.27 g/mol
LogP1.04
Rot. Bonds4

About 3-[[2-(hydroxymethyl)cyclohexyl]amino]propanenitrile

3-[[2-(hydroxymethyl)cyclohexyl]amino]propanenitrile (PubChem CID 106361139) has the molecular formula C10H18N2O and a molecular weight of 182.27 g/mol. Its IUPAC name is 3-[[2-(hydroxymethyl)cyclohexyl]amino]propanenitrile.

Molecular Properties

Compound Name3-[[2-(hydroxymethyl)cyclohexyl]amino]propanenitrile
PubChem CID106361139
Molecular FormulaC10H18N2O
Molecular Weight182.27 g/mol
Exact Mass182.14
IUPAC Name3-[[2-(hydroxymethyl)cyclohexyl]amino]propanenitrile
SMILESN#CCCNC1CCCCC1CO
InChIInChI=1S/C10H18N2O/c11-6-3-7-12-10-5-2-1-4-9(10)8-13/h9-10,12-13H,1-5,7-8H2
InChIKeyCVMKOZZPSGDWED-UHFFFAOYSA-N
XLogP1.04
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[(1R,2R)-2-aminocyclohexyl]amino]propanenitrile
CID 54146554
2-[[(1R,2S)-2-(hydroxymethyl)cyclopentyl]amino]ethanol
CID 131230127
[2-[2-(dimethylamino)ethylamino]cyclohexyl]methanol
CID 104934564
[(1R,2R)-2-(prop-2-ynylamino)cyclohexyl]methanol
CID 130608522
[(1R,2R)-2-(2,2,2-trifluoroethylamino)cyclohexyl]methanol
CID 99610237
3-[[2-(hydroxymethyl)cyclopentyl]amino]-2-methylpropanenitrile
CID 106360707
[2-(hept-6-enylamino)cyclohexyl]methanol
CID 107167051
[2-[2-(tert-butylamino)ethylamino]cyclopentyl]methanol
CID 106359409
N-ethyl-3-[[(1R,2S)-2-(hydroxymethyl)cyclohexyl]amino]propanamide
CID 99611784
[2-(2-ethylsulfanylethylamino)cyclopentyl]methanol
CID 104668665
3-[[2-(hydroxymethyl)cyclohexyl]amino]-2-methylpropan-1-ol
CID 104934327
[2-(2-phenylethylamino)cyclopentyl]methanol
CID 104864522

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(hydroxymethyl)cyclohexyl]amino]propanenitrile?
The IUPAC name of 3-[[2-(hydroxymethyl)cyclohexyl]amino]propanenitrile (CID 106361139) is 3-[[2-(hydroxymethyl)cyclohexyl]amino]propanenitrile.
What is the SMILES notation for 3-[[2-(hydroxymethyl)cyclohexyl]amino]propanenitrile?
The canonical SMILES for 3-[[2-(hydroxymethyl)cyclohexyl]amino]propanenitrile is N#CCCNC1CCCCC1CO.
What is the InChIKey of 3-[[2-(hydroxymethyl)cyclohexyl]amino]propanenitrile?
The InChIKey is CVMKOZZPSGDWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O/c11-6-3-7-12-10-5-2-1-4-9(10)8-13/h9-10,12-13H,1-5,7-8H2.
What are the key properties of 3-[[2-(hydroxymethyl)cyclohexyl]amino]propanenitrile?
3-[[2-(hydroxymethyl)cyclohexyl]amino]propanenitrile has a molecular weight of 182.27 g/mol, XLogP of 1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(hydroxymethyl)cyclohexyl]amino]propanenitrile is sourced from PubChem (CID 106361139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).