6-[3-(hydroxymethyl)azetidin-1-yl]-2,2-dimethylhexanenitrile

C12H22N2O — CID 106713819

IUPAC6-[3-(hydroxymethyl)azetidin-1-yl]-2,2-dimethylhexanenitrile
SMILESCC(C)(C#N)CCCCN1CC(CO)C1
InChIInChI=1S/C12H22N2O/c1-12(2,10-13)5-3-4-6-14-7-11(8-14)9-15/h11,15H,3-9H2,1-2H3
InChIKeyWVXTXJVOSRDUGW-UHFFFAOYSA-N
MW210.32 g/mol
LogP1.63
Rot. Bonds6

About 6-[3-(hydroxymethyl)azetidin-1-yl]-2,2-dimethylhexanenitrile

6-[3-(hydroxymethyl)azetidin-1-yl]-2,2-dimethylhexanenitrile (PubChem CID 106713819) has the molecular formula C12H22N2O and a molecular weight of 210.32 g/mol. Its IUPAC name is 6-[3-(hydroxymethyl)azetidin-1-yl]-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name6-[3-(hydroxymethyl)azetidin-1-yl]-2,2-dimethylhexanenitrile
PubChem CID106713819
Molecular FormulaC12H22N2O
Molecular Weight210.32 g/mol
Exact Mass210.17
IUPAC Name6-[3-(hydroxymethyl)azetidin-1-yl]-2,2-dimethylhexanenitrile
SMILESCC(C)(C#N)CCCCN1CC(CO)C1
InChIInChI=1S/C12H22N2O/c1-12(2,10-13)5-3-4-6-14-7-11(8-14)9-15/h11,15H,3-9H2,1-2H3
InChIKeyWVXTXJVOSRDUGW-UHFFFAOYSA-N
XLogP1.63
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 51.63
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

2-[1-(4-cyano-4-methylpentyl)azetidin-3-yl]acetic acid
CID 65254962
4-[4-(hydroxymethyl)piperidin-1-yl]-2,2-dimethylbutanenitrile
CID 65251805
2-[1-(4-cyano-4-methylpentyl)piperidin-3-yl]acetic acid
CID 65256104
6-(4-tert-butylpiperazin-1-yl)-2,2-dimethylhexanenitrile
CID 106709889
5-[(3S)-3-aminopyrrolidin-1-yl]-2,2-dimethylpentanenitrile
CID 115302336
2,2-dimethyl-6-[4-[2-(methylamino)ethyl]piperidin-1-yl]hexanenitrile
CID 106713395
1-(4-cyano-4-methylpentyl)pyrrolidine-3-carboxylic acid
CID 65255418
2,2-dimethyl-6-(3-methyl-4-oxopiperidin-1-yl)hexanenitrile
CID 106710587
2,2-dimethyl-6-(1-oxo-1,4-thiazinan-4-yl)hexanenitrile
CID 106709915
2,2-dimethyl-6-(2,2,6,6-tetramethylmorpholin-4-yl)hexanenitrile
CID 106710148
6-[4-[(2-methoxyethylamino)methyl]piperidin-1-yl]-2,2-dimethylhexanenitrile
CID 106714578
1-(5-cyano-5-methylhexyl)-N-methylpiperidine-3-carboxamide
CID 106710159

Frequently Asked Questions

What is the IUPAC name of 6-[3-(hydroxymethyl)azetidin-1-yl]-2,2-dimethylhexanenitrile?
The IUPAC name of 6-[3-(hydroxymethyl)azetidin-1-yl]-2,2-dimethylhexanenitrile (CID 106713819) is 6-[3-(hydroxymethyl)azetidin-1-yl]-2,2-dimethylhexanenitrile.
What is the SMILES notation for 6-[3-(hydroxymethyl)azetidin-1-yl]-2,2-dimethylhexanenitrile?
The canonical SMILES for 6-[3-(hydroxymethyl)azetidin-1-yl]-2,2-dimethylhexanenitrile is CC(C)(C#N)CCCCN1CC(CO)C1.
What is the InChIKey of 6-[3-(hydroxymethyl)azetidin-1-yl]-2,2-dimethylhexanenitrile?
The InChIKey is WVXTXJVOSRDUGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O/c1-12(2,10-13)5-3-4-6-14-7-11(8-14)9-15/h11,15H,3-9H2,1-2H3.
What are the key properties of 6-[3-(hydroxymethyl)azetidin-1-yl]-2,2-dimethylhexanenitrile?
6-[3-(hydroxymethyl)azetidin-1-yl]-2,2-dimethylhexanenitrile has a molecular weight of 210.32 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(hydroxymethyl)azetidin-1-yl]-2,2-dimethylhexanenitrile is sourced from PubChem (CID 106713819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).