N-(3-cyanopropyl)-3,5,5-trimethylhexanamide

C13H24N2O — CID 62666428

IUPACN-(3-cyanopropyl)-3,5,5-trimethylhexanamide
SMILESCC(CC(=O)NCCCC#N)CC(C)(C)C
InChIInChI=1S/C13H24N2O/c1-11(10-13(2,3)4)9-12(16)15-8-6-5-7-14/h11H,5-6,8-10H2,1-4H3,(H,15,16)
InChIKeyAMPZQFLZPCKHET-UHFFFAOYSA-N
MW224.35 g/mol
LogP2.87
Rot. Bonds6

About N-(3-cyanopropyl)-3,5,5-trimethylhexanamide

N-(3-cyanopropyl)-3,5,5-trimethylhexanamide (PubChem CID 62666428) has the molecular formula C13H24N2O and a molecular weight of 224.35 g/mol. Its IUPAC name is N-(3-cyanopropyl)-3,5,5-trimethylhexanamide.

Molecular Properties

Compound NameN-(3-cyanopropyl)-3,5,5-trimethylhexanamide
PubChem CID62666428
Molecular FormulaC13H24N2O
Molecular Weight224.35 g/mol
Exact Mass224.19
IUPAC NameN-(3-cyanopropyl)-3,5,5-trimethylhexanamide
SMILESCC(CC(=O)NCCCC#N)CC(C)(C)C
InChIInChI=1S/C13H24N2O/c1-11(10-13(2,3)4)9-12(16)15-8-6-5-7-14/h11H,5-6,8-10H2,1-4H3,(H,15,16)
InChIKeyAMPZQFLZPCKHET-UHFFFAOYSA-N
XLogP2.87
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 52.87
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

N-(3-cyanopropyl)-3,4,4-trimethylpentanamide
CID 63832913
4-amino-N-(3-cyanopropyl)-3-methylbutanamide
CID 81080393
N-(4-hydroxybutyl)-3,5,5-trimethylhexanamide
CID 106843836
N-(2-chloroethyl)-3,5,5-trimethylhexanamide
CID 61286860
N-[3-(cyclopropylamino)propyl]-3,5,5-trimethylhexanamide
CID 43596504
N-(3-azidopropyl)-3,5,5-trimethylhexanamide
CID 61344869
N-(3-aminobutyl)-3,5,5-trimethylhexanamide
CID 63253495
N-[2-(2-hydroxypropylamino)ethyl]-3,5,5-trimethylhexanamide
CID 113430451
N-(2-amino-2-methylpropyl)-3,5,5-trimethylhexanamide
CID 115303265
2-amino-N-(3-cyanopropyl)acetamide
CID 62666255
5-amino-N-(3-cyanopropyl)-4-methylpentanamide
CID 82010988
3-hydroxy-3-methyl-4-(3,5,5-trimethylhexanoylamino)butanoic acid
CID 66001344

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanopropyl)-3,5,5-trimethylhexanamide?
The IUPAC name of N-(3-cyanopropyl)-3,5,5-trimethylhexanamide (CID 62666428) is N-(3-cyanopropyl)-3,5,5-trimethylhexanamide.
What is the SMILES notation for N-(3-cyanopropyl)-3,5,5-trimethylhexanamide?
The canonical SMILES for N-(3-cyanopropyl)-3,5,5-trimethylhexanamide is CC(CC(=O)NCCCC#N)CC(C)(C)C.
What is the InChIKey of N-(3-cyanopropyl)-3,5,5-trimethylhexanamide?
The InChIKey is AMPZQFLZPCKHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O/c1-11(10-13(2,3)4)9-12(16)15-8-6-5-7-14/h11H,5-6,8-10H2,1-4H3,(H,15,16).
What are the key properties of N-(3-cyanopropyl)-3,5,5-trimethylhexanamide?
N-(3-cyanopropyl)-3,5,5-trimethylhexanamide has a molecular weight of 224.35 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanopropyl)-3,5,5-trimethylhexanamide is sourced from PubChem (CID 62666428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).