5-(5-methoxypentylamino)-4,4-dimethylpentanenitrile

C13H26N2O — CID 115653005

IUPAC5-(5-methoxypentylamino)-4,4-dimethylpentanenitrile
SMILESCOCCCCCNCC(C)(C)CCC#N
InChIInChI=1S/C13H26N2O/c1-13(2,8-7-9-14)12-15-10-5-4-6-11-16-3/h15H,4-8,10-12H2,1-3H3
InChIKeyCFWQBULEQSPMDS-UHFFFAOYSA-N
MW226.36 g/mol
LogP2.72
Rot. Bonds10

About 5-(5-methoxypentylamino)-4,4-dimethylpentanenitrile

5-(5-methoxypentylamino)-4,4-dimethylpentanenitrile (PubChem CID 115653005) has the molecular formula C13H26N2O and a molecular weight of 226.36 g/mol. Its IUPAC name is 5-(5-methoxypentylamino)-4,4-dimethylpentanenitrile.

Molecular Properties

Compound Name5-(5-methoxypentylamino)-4,4-dimethylpentanenitrile
PubChem CID115653005
Molecular FormulaC13H26N2O
Molecular Weight226.36 g/mol
Exact Mass226.20
IUPAC Name5-(5-methoxypentylamino)-4,4-dimethylpentanenitrile
SMILESCOCCCCCNCC(C)(C)CCC#N
InChIInChI=1S/C13H26N2O/c1-13(2,8-7-9-14)12-15-10-5-4-6-11-16-3/h15H,4-8,10-12H2,1-3H3
InChIKeyCFWQBULEQSPMDS-UHFFFAOYSA-N
XLogP2.72
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 52.72
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

4,4-dimethyl-5-(5-methylhexylamino)pentanenitrile
CID 115654451
4,4-dimethyl-5-(4,4,4-trifluorobutylamino)pentanenitrile
CID 115664335
5-(4-methoxybutylamino)-4,4-dimethylpentan-1-ol
CID 106147134
3-(4-methoxybutylamino)-2,2-dimethylpropan-1-ol
CID 81410944
4,4-dimethyl-5-(pent-3-ynylamino)pentanenitrile
CID 116642917
4,4-dimethyl-5-(3-pyrrolidin-1-ylpropylamino)pentanenitrile
CID 115651688
4-methoxy-N-(2-methoxyethyl)-2,2-dimethylbutan-1-amine
CID 62724351
5-(2,2-dimethylbutylamino)pentanenitrile
CID 103699023
4,4-dimethyl-5-[3-(oxolan-2-ylmethoxy)propylamino]pentanenitrile
CID 115651726
5-(2-ethylsulfonylethylamino)-4,4-dimethylpentanenitrile
CID 115653244
5-(cyclopropylmethylamino)-4,4-dimethylpentanenitrile
CID 115652002
5-[2-[ethyl(propyl)amino]ethylamino]-4,4-dimethylpentanenitrile
CID 113247973

Frequently Asked Questions

What is the IUPAC name of 5-(5-methoxypentylamino)-4,4-dimethylpentanenitrile?
The IUPAC name of 5-(5-methoxypentylamino)-4,4-dimethylpentanenitrile (CID 115653005) is 5-(5-methoxypentylamino)-4,4-dimethylpentanenitrile.
What is the SMILES notation for 5-(5-methoxypentylamino)-4,4-dimethylpentanenitrile?
The canonical SMILES for 5-(5-methoxypentylamino)-4,4-dimethylpentanenitrile is COCCCCCNCC(C)(C)CCC#N.
What is the InChIKey of 5-(5-methoxypentylamino)-4,4-dimethylpentanenitrile?
The InChIKey is CFWQBULEQSPMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O/c1-13(2,8-7-9-14)12-15-10-5-4-6-11-16-3/h15H,4-8,10-12H2,1-3H3.
What are the key properties of 5-(5-methoxypentylamino)-4,4-dimethylpentanenitrile?
5-(5-methoxypentylamino)-4,4-dimethylpentanenitrile has a molecular weight of 226.36 g/mol, XLogP of 2.72, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-methoxypentylamino)-4,4-dimethylpentanenitrile is sourced from PubChem (CID 115653005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).