4,4-dimethyl-5-(5-methylhexylamino)pentanenitrile

C14H28N2 — CID 115654451

IUPAC4,4-dimethyl-5-(5-methylhexylamino)pentanenitrile
SMILESCC(C)CCCCNCC(C)(C)CCC#N
InChIInChI=1S/C14H28N2/c1-13(2)8-5-6-11-16-12-14(3,4)9-7-10-15/h13,16H,5-9,11-12H2,1-4H3
InChIKeyLSBJYKPYAXCMRU-UHFFFAOYSA-N
MW224.39 g/mol
LogP3.73
Rot. Bonds9

About 4,4-dimethyl-5-(5-methylhexylamino)pentanenitrile

4,4-dimethyl-5-(5-methylhexylamino)pentanenitrile (PubChem CID 115654451) has the molecular formula C14H28N2 and a molecular weight of 224.39 g/mol. Its IUPAC name is 4,4-dimethyl-5-(5-methylhexylamino)pentanenitrile.

Molecular Properties

Compound Name4,4-dimethyl-5-(5-methylhexylamino)pentanenitrile
PubChem CID115654451
Molecular FormulaC14H28N2
Molecular Weight224.39 g/mol
Exact Mass224.23
IUPAC Name4,4-dimethyl-5-(5-methylhexylamino)pentanenitrile
SMILESCC(C)CCCCNCC(C)(C)CCC#N
InChIInChI=1S/C14H28N2/c1-13(2)8-5-6-11-16-12-14(3,4)9-7-10-15/h13,16H,5-9,11-12H2,1-4H3
InChIKeyLSBJYKPYAXCMRU-UHFFFAOYSA-N
XLogP3.73
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.39
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,4-dimethyl-5-(4,4,4-trifluorobutylamino)pentanenitrile
CID 115664335
5-(5-methoxypentylamino)-4,4-dimethylpentanenitrile
CID 115653005
5-(2,2-dimethylbutylamino)pentanenitrile
CID 103699023
4,4-dimethyl-5-(pent-3-ynylamino)pentanenitrile
CID 116642917
N-(2,2-dimethylpropyl)-9-methyldecan-1-amine
CID 146339864
4,4-dimethyl-5-(3-pyrrolidin-1-ylpropylamino)pentanenitrile
CID 115651688
6-methylheptanenitrile
CID 22036153
5-(2-ethylsulfonylethylamino)-4,4-dimethylpentanenitrile
CID 115653244
N,N'-bis(2,2,5,7-tetramethyloctyl)pentane-1,5-diamine
CID 158014469
4,4-dimethyl-5-[(2-methyl-3-methylsulfanylpropyl)amino]pentanenitrile
CID 115653859
5-[2-[ethyl(propyl)amino]ethylamino]-4,4-dimethylpentanenitrile
CID 113247973
2-methyl-2-[(5-methylhexylamino)methyl]propane-1,3-diol
CID 115325569

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-5-(5-methylhexylamino)pentanenitrile?
The IUPAC name of 4,4-dimethyl-5-(5-methylhexylamino)pentanenitrile (CID 115654451) is 4,4-dimethyl-5-(5-methylhexylamino)pentanenitrile.
What is the SMILES notation for 4,4-dimethyl-5-(5-methylhexylamino)pentanenitrile?
The canonical SMILES for 4,4-dimethyl-5-(5-methylhexylamino)pentanenitrile is CC(C)CCCCNCC(C)(C)CCC#N.
What is the InChIKey of 4,4-dimethyl-5-(5-methylhexylamino)pentanenitrile?
The InChIKey is LSBJYKPYAXCMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2/c1-13(2)8-5-6-11-16-12-14(3,4)9-7-10-15/h13,16H,5-9,11-12H2,1-4H3.
What are the key properties of 4,4-dimethyl-5-(5-methylhexylamino)pentanenitrile?
4,4-dimethyl-5-(5-methylhexylamino)pentanenitrile has a molecular weight of 224.39 g/mol, XLogP of 3.73, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-5-(5-methylhexylamino)pentanenitrile is sourced from PubChem (CID 115654451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).