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

C10H18N2O — CID 63820858

IUPACN-(cyanomethyl)-3,4,4-trimethylpentanamide
SMILESCC(CC(=O)NCC#N)C(C)(C)C
InChIInChI=1S/C10H18N2O/c1-8(10(2,3)4)7-9(13)12-6-5-11/h8H,6-7H2,1-4H3,(H,12,13)
InChIKeyPGAPWKRGFDHSIH-UHFFFAOYSA-N
MW182.27 g/mol
LogP1.70
Rot. Bonds3

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

N-(cyanomethyl)-3,4,4-trimethylpentanamide (PubChem CID 63820858) has the molecular formula C10H18N2O and a molecular weight of 182.27 g/mol. Its IUPAC name is N-(cyanomethyl)-3,4,4-trimethylpentanamide.

Molecular Properties

Compound NameN-(cyanomethyl)-3,4,4-trimethylpentanamide
PubChem CID63820858
Molecular FormulaC10H18N2O
Molecular Weight182.27 g/mol
Exact Mass182.14
IUPAC NameN-(cyanomethyl)-3,4,4-trimethylpentanamide
SMILESCC(CC(=O)NCC#N)C(C)(C)C
InChIInChI=1S/C10H18N2O/c1-8(10(2,3)4)7-9(13)12-6-5-11/h8H,6-7H2,1-4H3,(H,12,13)
InChIKeyPGAPWKRGFDHSIH-UHFFFAOYSA-N
XLogP1.70
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-cyanopropyl)-3,4,4-trimethylpentanamide
CID 63832913
N-(cyanomethyl)-3-methylbutanamide
CID 4630751
5-(cyanomethylamino)-3-methyl-5-oxopentanoic acid
CID 62965259
(5S)-5,6,6-trimethyl-3-oxoheptanenitrile
CID 95757202
2-hydroxy-3-(3,4,4-trimethylpentanoylamino)propanoic acid
CID 66166062
N-[cyano(cyclopropyl)methyl]-3,4,4-trimethylpentanamide
CID 63822324
N-[2-(2-methoxyethylamino)ethyl]-3,4,4-trimethylpentanamide
CID 82993574
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
N-(3-amino-2,2-difluoropropyl)-3,4,4-trimethylpentanamide
CID 114383560
N-(6-iodohexyl)-3,4,4-trimethylpentanamide
CID 107848081

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-3,4,4-trimethylpentanamide?
The IUPAC name of N-(cyanomethyl)-3,4,4-trimethylpentanamide (CID 63820858) is N-(cyanomethyl)-3,4,4-trimethylpentanamide.
What is the SMILES notation for N-(cyanomethyl)-3,4,4-trimethylpentanamide?
The canonical SMILES for N-(cyanomethyl)-3,4,4-trimethylpentanamide is CC(CC(=O)NCC#N)C(C)(C)C.
What is the InChIKey of N-(cyanomethyl)-3,4,4-trimethylpentanamide?
The InChIKey is PGAPWKRGFDHSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O/c1-8(10(2,3)4)7-9(13)12-6-5-11/h8H,6-7H2,1-4H3,(H,12,13).
What are the key properties of N-(cyanomethyl)-3,4,4-trimethylpentanamide?
N-(cyanomethyl)-3,4,4-trimethylpentanamide has a molecular weight of 182.27 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-3,4,4-trimethylpentanamide is sourced from PubChem (CID 63820858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).