3-[(4-cyano-2,2-dimethylbutyl)amino]-N,N-dimethylpropanamide

C12H23N3O — CID 115653050

IUPAC3-[(4-cyano-2,2-dimethylbutyl)amino]-N,N-dimethylpropanamide
SMILESCN(C)C(=O)CCNCC(C)(C)CCC#N
InChIInChI=1S/C12H23N3O/c1-12(2,7-5-8-13)10-14-9-6-11(16)15(3)4/h14H,5-7,9-10H2,1-4H3
InChIKeyAFJUOEHVINULMV-UHFFFAOYSA-N
MW225.34 g/mol
LogP1.38
Rot. Bonds7

About 3-[(4-cyano-2,2-dimethylbutyl)amino]-N,N-dimethylpropanamide

3-[(4-cyano-2,2-dimethylbutyl)amino]-N,N-dimethylpropanamide (PubChem CID 115653050) has the molecular formula C12H23N3O and a molecular weight of 225.34 g/mol. Its IUPAC name is 3-[(4-cyano-2,2-dimethylbutyl)amino]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name3-[(4-cyano-2,2-dimethylbutyl)amino]-N,N-dimethylpropanamide
PubChem CID115653050
Molecular FormulaC12H23N3O
Molecular Weight225.34 g/mol
Exact Mass225.18
IUPAC Name3-[(4-cyano-2,2-dimethylbutyl)amino]-N,N-dimethylpropanamide
SMILESCN(C)C(=O)CCNCC(C)(C)CCC#N
InChIInChI=1S/C12H23N3O/c1-12(2,7-5-8-13)10-14-9-6-11(16)15(3)4/h14H,5-7,9-10H2,1-4H3
InChIKeyAFJUOEHVINULMV-UHFFFAOYSA-N
XLogP1.38
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 51.38
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

tert-butyl N-[2-[(4-cyano-2,2-dimethylbutyl)amino]ethyl]-N-methylcarbamate
CID 103698954
5-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-4,4-dimethylpentanenitrile
CID 115651171
3-[(2-hydroxy-2-methylpentyl)amino]-N,N-dimethylpropanamide
CID 106293108
5-(2-ethylsulfonylethylamino)-4,4-dimethylpentanenitrile
CID 115653244
4,4-dimethyl-5-(pent-3-ynylamino)pentanenitrile
CID 116642917
5-[2-[ethyl(propyl)amino]ethylamino]-4,4-dimethylpentanenitrile
CID 113247973
4,4-dimethyl-5-(4,4,4-trifluorobutylamino)pentanenitrile
CID 115664335
5-(cyclopropylmethylamino)-4,4-dimethylpentanenitrile
CID 115652002
4,4-dimethyl-5-(5-methylhexylamino)pentanenitrile
CID 115654451
3-(but-3-ynylamino)-N,N-dimethylpropanamide
CID 63656065
4,4-dimethyl-5-(2-thiomorpholin-4-ylethylamino)pentanenitrile
CID 103699415
4-[(4-cyano-2,2-dimethylbutyl)carbamoylamino]butanoic acid
CID 122014373

Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyano-2,2-dimethylbutyl)amino]-N,N-dimethylpropanamide?
The IUPAC name of 3-[(4-cyano-2,2-dimethylbutyl)amino]-N,N-dimethylpropanamide (CID 115653050) is 3-[(4-cyano-2,2-dimethylbutyl)amino]-N,N-dimethylpropanamide.
What is the SMILES notation for 3-[(4-cyano-2,2-dimethylbutyl)amino]-N,N-dimethylpropanamide?
The canonical SMILES for 3-[(4-cyano-2,2-dimethylbutyl)amino]-N,N-dimethylpropanamide is CN(C)C(=O)CCNCC(C)(C)CCC#N.
What is the InChIKey of 3-[(4-cyano-2,2-dimethylbutyl)amino]-N,N-dimethylpropanamide?
The InChIKey is AFJUOEHVINULMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O/c1-12(2,7-5-8-13)10-14-9-6-11(16)15(3)4/h14H,5-7,9-10H2,1-4H3.
What are the key properties of 3-[(4-cyano-2,2-dimethylbutyl)amino]-N,N-dimethylpropanamide?
3-[(4-cyano-2,2-dimethylbutyl)amino]-N,N-dimethylpropanamide has a molecular weight of 225.34 g/mol, XLogP of 1.38, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-cyano-2,2-dimethylbutyl)amino]-N,N-dimethylpropanamide is sourced from PubChem (CID 115653050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).