2-[3-(2,2-dimethylpropylamino)propyl]octanenitrile

C16H32N2 — CID 87865835

IUPAC2-[3-(2,2-dimethylpropylamino)propyl]octanenitrile
SMILESCCCCCCC(C#N)CCCNCC(C)(C)C
InChIInChI=1S/C16H32N2/c1-5-6-7-8-10-15(13-17)11-9-12-18-14-16(2,3)4/h15,18H,5-12,14H2,1-4H3
InChIKeyQXIMZYVAXUJUTL-UHFFFAOYSA-N
MW252.45 g/mol
LogP4.51
Rot. Bonds10

About 2-[3-(2,2-dimethylpropylamino)propyl]octanenitrile

2-[3-(2,2-dimethylpropylamino)propyl]octanenitrile (PubChem CID 87865835) has the molecular formula C16H32N2 and a molecular weight of 252.45 g/mol. Its IUPAC name is 2-[3-(2,2-dimethylpropylamino)propyl]octanenitrile.

Molecular Properties

Compound Name2-[3-(2,2-dimethylpropylamino)propyl]octanenitrile
PubChem CID87865835
Molecular FormulaC16H32N2
Molecular Weight252.45 g/mol
Exact Mass252.26
IUPAC Name2-[3-(2,2-dimethylpropylamino)propyl]octanenitrile
SMILESCCCCCCC(C#N)CCCNCC(C)(C)C
InChIInChI=1S/C16H32N2/c1-5-6-7-8-10-15(13-17)11-9-12-18-14-16(2,3)4/h15,18H,5-12,14H2,1-4H3
InChIKeyQXIMZYVAXUJUTL-UHFFFAOYSA-N
XLogP4.51
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.45
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[3-(2,2-dimethylpropylamino)propyl]octanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-octadecylicosanenitrile
CID 89491101
2-octyldodecanenitrile
CID 87721815
2-propylhexadecanenitrile
CID 54538320
N-(2,2-dimethylpropyl)-6-methylnonan-1-amine
CID 166678399
N-(2,2-dimethylpropyl)-9-methyldecan-1-amine
CID 146339864
iodanium N-(2,2-dimethylpropyl)-2-methyldecan-1-amine
CID 172681101
4-(decylamino)-3,3-dimethylbutanenitrile
CID 21082820
2-(hydroxymethyl)undecanenitrile
CID 63215515
10-cyano-N-[6-(10-cyanooctadecanoylamino)hexyl]octadecanamide
CID 87578071
2,2-dimethyl-N-propylpropan-1-amine
CID 551573
2-butylheptanedinitrile
CID 175152726
N-butyl-4-hexyldocosan-1-amine
CID 172700029

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,2-dimethylpropylamino)propyl]octanenitrile?
The IUPAC name of 2-[3-(2,2-dimethylpropylamino)propyl]octanenitrile (CID 87865835) is 2-[3-(2,2-dimethylpropylamino)propyl]octanenitrile.
What is the SMILES notation for 2-[3-(2,2-dimethylpropylamino)propyl]octanenitrile?
The canonical SMILES for 2-[3-(2,2-dimethylpropylamino)propyl]octanenitrile is CCCCCCC(C#N)CCCNCC(C)(C)C.
What is the InChIKey of 2-[3-(2,2-dimethylpropylamino)propyl]octanenitrile?
The InChIKey is QXIMZYVAXUJUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2/c1-5-6-7-8-10-15(13-17)11-9-12-18-14-16(2,3)4/h15,18H,5-12,14H2,1-4H3.
What are the key properties of 2-[3-(2,2-dimethylpropylamino)propyl]octanenitrile?
2-[3-(2,2-dimethylpropylamino)propyl]octanenitrile has a molecular weight of 252.45 g/mol, XLogP of 4.51, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,2-dimethylpropylamino)propyl]octanenitrile is sourced from PubChem (CID 87865835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).