5-[(2,6-dimethyloxan-4-yl)amino]pentanenitrile

C12H22N2O — CID 115906976

IUPAC5-[(2,6-dimethyloxan-4-yl)amino]pentanenitrile
SMILESCC1CC(NCCCCC#N)CC(C)O1
InChIInChI=1S/C12H22N2O/c1-10-8-12(9-11(2)15-10)14-7-5-3-4-6-13/h10-12,14H,3-5,7-9H2,1-2H3
InChIKeyOFORDBIZKSULMF-UHFFFAOYSA-N
MW210.32 g/mol
LogP2.23
Rot. Bonds5

About 5-[(2,6-dimethyloxan-4-yl)amino]pentanenitrile

5-[(2,6-dimethyloxan-4-yl)amino]pentanenitrile (PubChem CID 115906976) has the molecular formula C12H22N2O and a molecular weight of 210.32 g/mol. Its IUPAC name is 5-[(2,6-dimethyloxan-4-yl)amino]pentanenitrile.

Molecular Properties

Compound Name5-[(2,6-dimethyloxan-4-yl)amino]pentanenitrile
PubChem CID115906976
Molecular FormulaC12H22N2O
Molecular Weight210.32 g/mol
Exact Mass210.17
IUPAC Name5-[(2,6-dimethyloxan-4-yl)amino]pentanenitrile
SMILESCC1CC(NCCCCC#N)CC(C)O1
InChIInChI=1S/C12H22N2O/c1-10-8-12(9-11(2)15-10)14-7-5-3-4-6-13/h10-12,14H,3-5,7-9H2,1-2H3
InChIKeyOFORDBIZKSULMF-UHFFFAOYSA-N
XLogP2.23
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.23
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

N,2,6-trimethyloxan-4-amine
CID 70343666
N-(3-fluoropropyl)-2,6-dimethyloxan-4-amine
CID 115908276
N-(1-fluoropropan-2-yl)-2,6-dimethyloxan-4-amine
CID 126988248
N-(2-fluoroethyl)-2,6-dimethyloxan-4-amine
CID 130478155
4-Methoxypiperidine-2-carbonitrile
CID 21242036
6-Butylmorpholine-3-carbonitrile
CID 22498505
3-(3-Dodecoxypentylamino)pentanenitrile
CID 23303957
(2R)-2-(2-propan-2-yloxyethyl)piperidine
CID 28802476
2-[2-(Propan-2-yloxy)ethyl]piperidine
CID 43149953
N-[2-(oxan-2-yl)ethyl]propan-2-amine
CID 62548659
2-methyl-N-propan-2-yloxan-4-amine
CID 64106516
N-ethyl-2-methyloxan-4-amine
CID 64106864

Frequently Asked Questions

What is the IUPAC name of 5-[(2,6-dimethyloxan-4-yl)amino]pentanenitrile?
The IUPAC name of 5-[(2,6-dimethyloxan-4-yl)amino]pentanenitrile (CID 115906976) is 5-[(2,6-dimethyloxan-4-yl)amino]pentanenitrile.
What is the SMILES notation for 5-[(2,6-dimethyloxan-4-yl)amino]pentanenitrile?
The canonical SMILES for 5-[(2,6-dimethyloxan-4-yl)amino]pentanenitrile is CC1CC(NCCCCC#N)CC(C)O1.
What is the InChIKey of 5-[(2,6-dimethyloxan-4-yl)amino]pentanenitrile?
The InChIKey is OFORDBIZKSULMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O/c1-10-8-12(9-11(2)15-10)14-7-5-3-4-6-13/h10-12,14H,3-5,7-9H2,1-2H3.
What are the key properties of 5-[(2,6-dimethyloxan-4-yl)amino]pentanenitrile?
5-[(2,6-dimethyloxan-4-yl)amino]pentanenitrile has a molecular weight of 210.32 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,6-dimethyloxan-4-yl)amino]pentanenitrile is sourced from PubChem (CID 115906976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).