N-(2-isocyanopropan-2-yl)-3-methylbutanamide

C9H16N2O — CID 88849340

IUPACN-(2-isocyanopropan-2-yl)-3-methylbutanamide
SMILES[C-]#[N+]C(C)(C)NC(=O)CC(C)C
InChIInChI=1S/C9H16N2O/c1-7(2)6-8(12)11-9(3,4)10-5/h7H,6H2,1-4H3,(H,11,12)
InChIKeyGKKZKXVRLYWXHT-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.80
Rot. Bonds3

About N-(2-isocyanopropan-2-yl)-3-methylbutanamide

N-(2-isocyanopropan-2-yl)-3-methylbutanamide (PubChem CID 88849340) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is N-(2-isocyanopropan-2-yl)-3-methylbutanamide.

Molecular Properties

Compound NameN-(2-isocyanopropan-2-yl)-3-methylbutanamide
PubChem CID88849340
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC NameN-(2-isocyanopropan-2-yl)-3-methylbutanamide
SMILES[C-]#[N+]C(C)(C)NC(=O)CC(C)C
InChIInChI=1S/C9H16N2O/c1-7(2)6-8(12)11-9(3,4)10-5/h7H,6H2,1-4H3,(H,11,12)
InChIKeyGKKZKXVRLYWXHT-UHFFFAOYSA-N
XLogP1.80
TPSA33.46 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(2-cyanopropan-2-yl)-3-methylbutanamide
CID 60967814
3-methyl-N-(2,4,4-trimethylpentan-2-yl)butanamide
CID 17381763
2,3-dimethyl-2-(3-methylbutanoylamino)butanoic acid
CID 115910241
N-(1-hydroxy-2-methylbutan-2-yl)-3-methylbutanamide
CID 64556014
N-hydroxy-3-methylbutanamide
CID 13258739
N-(3-cyanopentan-3-yl)-3-methylbutanamide
CID 61121009
N-iodo-3-methylbutanamide
CID 135276105
2-hydroxy-2-methyl-3-(3-methylbutanoylamino)propanoic acid
CID 66172744
2-(4-bromophenyl)-2-(3-methylbutanoylamino)propanoic acid
CID 166317487
4,4-dimethyl-N-[2-(3-methylbutanoylamino)ethyl]pentanamide
CID 135196463
N-(1-hydroxy-2-methylpropan-2-yl)-3,5,5-trimethylhexanamide
CID 43500958
N-formyl-2,4-dimethyl-2-(methylamino)-4-(3-methylbutanoylamino)pentanamide
CID 174253656

Frequently Asked Questions

What is the IUPAC name of N-(2-isocyanopropan-2-yl)-3-methylbutanamide?
The IUPAC name of N-(2-isocyanopropan-2-yl)-3-methylbutanamide (CID 88849340) is N-(2-isocyanopropan-2-yl)-3-methylbutanamide.
What is the SMILES notation for N-(2-isocyanopropan-2-yl)-3-methylbutanamide?
The canonical SMILES for N-(2-isocyanopropan-2-yl)-3-methylbutanamide is [C-]#[N+]C(C)(C)NC(=O)CC(C)C.
What is the InChIKey of N-(2-isocyanopropan-2-yl)-3-methylbutanamide?
The InChIKey is GKKZKXVRLYWXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c1-7(2)6-8(12)11-9(3,4)10-5/h7H,6H2,1-4H3,(H,11,12).
What are the key properties of N-(2-isocyanopropan-2-yl)-3-methylbutanamide?
N-(2-isocyanopropan-2-yl)-3-methylbutanamide has a molecular weight of 168.24 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-isocyanopropan-2-yl)-3-methylbutanamide is sourced from PubChem (CID 88849340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).