1-(4-hydroxybutyl)-4-methylpiperidine-4-carbonitrile

C11H20N2O — CID 103994156

IUPAC1-(4-hydroxybutyl)-4-methylpiperidine-4-carbonitrile
SMILESCC1(C#N)CCN(CCCCO)CC1
InChIInChI=1S/C11H20N2O/c1-11(10-12)4-7-13(8-5-11)6-2-3-9-14/h14H,2-9H2,1H3
InChIKeyXPLQHWREMAXQGO-UHFFFAOYSA-N
MW196.29 g/mol
LogP1.38
Rot. Bonds4

About 1-(4-hydroxybutyl)-4-methylpiperidine-4-carbonitrile

1-(4-hydroxybutyl)-4-methylpiperidine-4-carbonitrile (PubChem CID 103994156) has the molecular formula C11H20N2O and a molecular weight of 196.29 g/mol. Its IUPAC name is 1-(4-hydroxybutyl)-4-methylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name1-(4-hydroxybutyl)-4-methylpiperidine-4-carbonitrile
PubChem CID103994156
Molecular FormulaC11H20N2O
Molecular Weight196.29 g/mol
Exact Mass196.16
IUPAC Name1-(4-hydroxybutyl)-4-methylpiperidine-4-carbonitrile
SMILESCC1(C#N)CCN(CCCCO)CC1
InChIInChI=1S/C11H20N2O/c1-11(10-12)4-7-13(8-5-11)6-2-3-9-14/h14H,2-9H2,1H3
InChIKeyXPLQHWREMAXQGO-UHFFFAOYSA-N
XLogP1.38
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-1-(4-methylpentyl)piperidine-4-carbonitrile
CID 102672948
1-(2-fluoroethyl)-4-methylpiperidine-4-carbonitrile
CID 103993957
1-(2-ethoxyethyl)-4-methylpiperidine-4-carbonitrile
CID 103993940
3-methyl-1-pentylpyrrolidine-3-carbonitrile
CID 142123327
4-methyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidine-4-carbonitrile
CID 103994003
4-methyl-1-[2-(trifluoromethoxy)ethyl]piperidine-4-carbonitrile
CID 107160799
2-[4-(4-hydroxybutyl)piperazin-1-yl]propanenitrile
CID 63338683
1-[(1-hydroxycyclohexyl)methyl]-4-methylpiperidine-4-carbonitrile
CID 113362979
10-(4-methylpiperazin-1-yl)decan-1-ol;12-(4-methylpiperazin-1-yl)dodecan-1-ol
CID 22218533
5-(3,3-dimethylazetidin-1-yl)pentan-1-ol
CID 107319640
1-(3-hydroxypropyl)-4-methylpiperidine-4-carbothioamide
CID 107161621
4-cyano-4-methylpiperidine-1-carboxamide
CID 103975376

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxybutyl)-4-methylpiperidine-4-carbonitrile?
The IUPAC name of 1-(4-hydroxybutyl)-4-methylpiperidine-4-carbonitrile (CID 103994156) is 1-(4-hydroxybutyl)-4-methylpiperidine-4-carbonitrile.
What is the SMILES notation for 1-(4-hydroxybutyl)-4-methylpiperidine-4-carbonitrile?
The canonical SMILES for 1-(4-hydroxybutyl)-4-methylpiperidine-4-carbonitrile is CC1(C#N)CCN(CCCCO)CC1.
What is the InChIKey of 1-(4-hydroxybutyl)-4-methylpiperidine-4-carbonitrile?
The InChIKey is XPLQHWREMAXQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O/c1-11(10-12)4-7-13(8-5-11)6-2-3-9-14/h14H,2-9H2,1H3.
What are the key properties of 1-(4-hydroxybutyl)-4-methylpiperidine-4-carbonitrile?
1-(4-hydroxybutyl)-4-methylpiperidine-4-carbonitrile has a molecular weight of 196.29 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxybutyl)-4-methylpiperidine-4-carbonitrile is sourced from PubChem (CID 103994156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).