N-(3-cyanopropyl)-3,4,4-trimethylpentanamide

C12H22N2O — CID 63832913

IUPACN-(3-cyanopropyl)-3,4,4-trimethylpentanamide
SMILESCC(CC(=O)NCCCC#N)C(C)(C)C
InChIInChI=1S/C12H22N2O/c1-10(12(2,3)4)9-11(15)14-8-6-5-7-13/h10H,5-6,8-9H2,1-4H3,(H,14,15)
InChIKeyUUGGDXWBLBNDFS-UHFFFAOYSA-N
MW210.32 g/mol
LogP2.48
Rot. Bonds5

About N-(3-cyanopropyl)-3,4,4-trimethylpentanamide

N-(3-cyanopropyl)-3,4,4-trimethylpentanamide (PubChem CID 63832913) has the molecular formula C12H22N2O and a molecular weight of 210.32 g/mol. Its IUPAC name is N-(3-cyanopropyl)-3,4,4-trimethylpentanamide.

Molecular Properties

Compound NameN-(3-cyanopropyl)-3,4,4-trimethylpentanamide
PubChem CID63832913
Molecular FormulaC12H22N2O
Molecular Weight210.32 g/mol
Exact Mass210.17
IUPAC NameN-(3-cyanopropyl)-3,4,4-trimethylpentanamide
SMILESCC(CC(=O)NCCCC#N)C(C)(C)C
InChIInChI=1S/C12H22N2O/c1-10(12(2,3)4)9-11(15)14-8-6-5-7-13/h10H,5-6,8-9H2,1-4H3,(H,14,15)
InChIKeyUUGGDXWBLBNDFS-UHFFFAOYSA-N
XLogP2.48
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.48
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)-3,5,5-trimethylhexanamide
CID 62666428
N-(cyanomethyl)-3,4,4-trimethylpentanamide
CID 63820858
N-(4-hydroxypentyl)-3,4,4-trimethylpentanamide
CID 107300156
N-[3-(ethylamino)propyl]-3,4,4-trimethylpentanamide
CID 63834541
N-(4-aminopentyl)-3,4,4-trimethylpentanamide
CID 106122483
4-amino-N-(3-cyanopropyl)-3-methylbutanamide
CID 81080393
N-(6-iodohexyl)-3,4,4-trimethylpentanamide
CID 107848081
2-amino-N-(3-cyanopropyl)acetamide
CID 62666255
2-amino-N-(3-cyanopropyl)propanamide
CID 62666254
5-amino-N-(3-cyanopropyl)-4-methylpentanamide
CID 82010988
N-[2-(2-hydroxyethoxy)ethyl]-3,4,4-trimethylpentanamide
CID 63832411
N-(3-cyanopropyl)-2-ethoxyacetamide
CID 62668485

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanopropyl)-3,4,4-trimethylpentanamide?
The IUPAC name of N-(3-cyanopropyl)-3,4,4-trimethylpentanamide (CID 63832913) is N-(3-cyanopropyl)-3,4,4-trimethylpentanamide.
What is the SMILES notation for N-(3-cyanopropyl)-3,4,4-trimethylpentanamide?
The canonical SMILES for N-(3-cyanopropyl)-3,4,4-trimethylpentanamide is CC(CC(=O)NCCCC#N)C(C)(C)C.
What is the InChIKey of N-(3-cyanopropyl)-3,4,4-trimethylpentanamide?
The InChIKey is UUGGDXWBLBNDFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O/c1-10(12(2,3)4)9-11(15)14-8-6-5-7-13/h10H,5-6,8-9H2,1-4H3,(H,14,15).
What are the key properties of N-(3-cyanopropyl)-3,4,4-trimethylpentanamide?
N-(3-cyanopropyl)-3,4,4-trimethylpentanamide has a molecular weight of 210.32 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanopropyl)-3,4,4-trimethylpentanamide is sourced from PubChem (CID 63832913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).