1-(3-butoxy-2-hydroxypropyl)-4-methylpiperidine-4-carbonitrile

C14H26N2O2 — CID 107263200

IUPAC1-(3-butoxy-2-hydroxypropyl)-4-methylpiperidine-4-carbonitrile
SMILESCCCCOCC(O)CN1CCC(C)(C#N)CC1
InChIInChI=1S/C14H26N2O2/c1-3-4-9-18-11-13(17)10-16-7-5-14(2,12-15)6-8-16/h13,17H,3-11H2,1-2H3
InChIKeyPFECAYSGLGBVNL-UHFFFAOYSA-N
MW254.37 g/mol
LogP1.79
Rot. Bonds7

About 1-(3-butoxy-2-hydroxypropyl)-4-methylpiperidine-4-carbonitrile

1-(3-butoxy-2-hydroxypropyl)-4-methylpiperidine-4-carbonitrile (PubChem CID 107263200) has the molecular formula C14H26N2O2 and a molecular weight of 254.37 g/mol. Its IUPAC name is 1-(3-butoxy-2-hydroxypropyl)-4-methylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name1-(3-butoxy-2-hydroxypropyl)-4-methylpiperidine-4-carbonitrile
PubChem CID107263200
Molecular FormulaC14H26N2O2
Molecular Weight254.37 g/mol
Exact Mass254.20
IUPAC Name1-(3-butoxy-2-hydroxypropyl)-4-methylpiperidine-4-carbonitrile
SMILESCCCCOCC(O)CN1CCC(C)(C#N)CC1
InChIInChI=1S/C14H26N2O2/c1-3-4-9-18-11-13(17)10-16-7-5-14(2,12-15)6-8-16/h13,17H,3-11H2,1-2H3
InChIKeyPFECAYSGLGBVNL-UHFFFAOYSA-N
XLogP1.79
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-butoxy-2-hydroxypropyl)-4-methylazepan-4-ol
CID 107407215
1-butoxy-3-(4-propylpiperazin-1-yl)propan-2-ol
CID 107263711
1-butoxy-3-[4-(1-hydroxyethyl)piperidin-1-yl]propan-2-ol
CID 107264000
1-butoxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol;dihydrochloride
CID 16958263
1-(4,4-dimethylpiperidin-1-yl)-3-ethoxypropan-2-ol
CID 63931924
1-octoxy-3-piperidin-1-ylpropan-2-ol
CID 566865
1-(3-butoxy-2-hydroxypropyl)-3-propylpyrrolidine-3-carboxylic acid
CID 107263583
1-(3-butoxy-2-hydroxypropyl)piperidine-4-carbaldehyde
CID 107264386
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-butoxypropan-2-ol
CID 107263746
1-butoxy-3-(1,1-dioxo-1,4-thiazepan-4-yl)propan-2-ol
CID 107271874
1-(4,4-dimethylazepan-1-yl)-3-methoxypropan-2-ol
CID 65282402
1-(3-amino-4-methylpyrrolidin-1-yl)-3-butoxypropan-2-ol
CID 107264251

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxy-2-hydroxypropyl)-4-methylpiperidine-4-carbonitrile?
The IUPAC name of 1-(3-butoxy-2-hydroxypropyl)-4-methylpiperidine-4-carbonitrile (CID 107263200) is 1-(3-butoxy-2-hydroxypropyl)-4-methylpiperidine-4-carbonitrile.
What is the SMILES notation for 1-(3-butoxy-2-hydroxypropyl)-4-methylpiperidine-4-carbonitrile?
The canonical SMILES for 1-(3-butoxy-2-hydroxypropyl)-4-methylpiperidine-4-carbonitrile is CCCCOCC(O)CN1CCC(C)(C#N)CC1.
What is the InChIKey of 1-(3-butoxy-2-hydroxypropyl)-4-methylpiperidine-4-carbonitrile?
The InChIKey is PFECAYSGLGBVNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O2/c1-3-4-9-18-11-13(17)10-16-7-5-14(2,12-15)6-8-16/h13,17H,3-11H2,1-2H3.
What are the key properties of 1-(3-butoxy-2-hydroxypropyl)-4-methylpiperidine-4-carbonitrile?
1-(3-butoxy-2-hydroxypropyl)-4-methylpiperidine-4-carbonitrile has a molecular weight of 254.37 g/mol, XLogP of 1.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxy-2-hydroxypropyl)-4-methylpiperidine-4-carbonitrile is sourced from PubChem (CID 107263200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).