1-(4,4-dimethylpentan-2-yl)-4-isocyanobenzene

C14H19N — CID 23566426

IUPAC1-(4,4-dimethylpentan-2-yl)-4-isocyanobenzene
SMILES[C-]#[N+]c1ccc(C(C)CC(C)(C)C)cc1
InChIInChI=1S/C14H19N/c1-11(10-14(2,3)4)12-6-8-13(15-5)9-7-12/h6-9,11H,10H2,1-4H3
InChIKeyIRKNETNPIJADKK-UHFFFAOYSA-N
MW201.31 g/mol
LogP4.78
Rot. Bonds2

About 1-(4,4-dimethylpentan-2-yl)-4-isocyanobenzene

1-(4,4-dimethylpentan-2-yl)-4-isocyanobenzene (PubChem CID 23566426) has the molecular formula C14H19N and a molecular weight of 201.31 g/mol. Its IUPAC name is 1-(4,4-dimethylpentan-2-yl)-4-isocyanobenzene.

Molecular Properties

Compound Name1-(4,4-dimethylpentan-2-yl)-4-isocyanobenzene
PubChem CID23566426
Molecular FormulaC14H19N
Molecular Weight201.31 g/mol
Exact Mass201.15
IUPAC Name1-(4,4-dimethylpentan-2-yl)-4-isocyanobenzene
SMILES[C-]#[N+]c1ccc(C(C)CC(C)(C)C)cc1
InChIInChI=1S/C14H19N/c1-11(10-14(2,3)4)12-6-8-13(15-5)9-7-12/h6-9,11H,10H2,1-4H3
InChIKeyIRKNETNPIJADKK-UHFFFAOYSA-N
XLogP4.78
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.31
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-(4-isocyanophenyl)propan-1-amine
CID 156627273
1-(4,4-dimethylpentan-2-yl)-4-fluorobenzene
CID 157107563
(1S)-2-bromo-1-(4-isocyanophenyl)ethanol
CID 59261886
1-cyclopentyl-4-[4-(4,4-dimethylpentan-2-yl)phenyl]benzene
CID 23566418
1-(4,4-dimethylpentan-2-yl)-4-phenylmethoxybenzene
CID 23566423
1-(4-butan-2-ylphenyl)-3,3-dimethylbutan-1-amine
CID 43103849
[(2R)-4,4-dimethylpentan-2-yl]benzene;bis(1-[(2R)-4,4-dimethylpentan-2-yl]-4-methylbenzene);2,2-dimethylpropylcyclopropane
CID 158923341
1-tert-butyl-4-(4-fluoro-4-methylpentan-2-yl)benzene
CID 24974883
2-methyl-4-(4-methylphenyl)pentan-2-ol
CID 11041610
1-(3,3-dimethylbutyl)-4-[4-(4,4-dimethylpentan-2-yl)phenyl]piperazine
CID 139545886
1-(4,4-dimethylpentan-2-yl)-4-[(1E,3E,5Z)-3-methylocta-1,3,5-trienyl]benzene
CID 144855875
2-(4,4-dimethylpentan-2-yl)-5-propan-2-ylpyridine
CID 157318275

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-dimethylpentan-2-yl)-4-isocyanobenzene?
The IUPAC name of 1-(4,4-dimethylpentan-2-yl)-4-isocyanobenzene (CID 23566426) is 1-(4,4-dimethylpentan-2-yl)-4-isocyanobenzene.
What is the SMILES notation for 1-(4,4-dimethylpentan-2-yl)-4-isocyanobenzene?
The canonical SMILES for 1-(4,4-dimethylpentan-2-yl)-4-isocyanobenzene is [C-]#[N+]c1ccc(C(C)CC(C)(C)C)cc1.
What is the InChIKey of 1-(4,4-dimethylpentan-2-yl)-4-isocyanobenzene?
The InChIKey is IRKNETNPIJADKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N/c1-11(10-14(2,3)4)12-6-8-13(15-5)9-7-12/h6-9,11H,10H2,1-4H3.
What are the key properties of 1-(4,4-dimethylpentan-2-yl)-4-isocyanobenzene?
1-(4,4-dimethylpentan-2-yl)-4-isocyanobenzene has a molecular weight of 201.31 g/mol, XLogP of 4.78, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethylpentan-2-yl)-4-isocyanobenzene is sourced from PubChem (CID 23566426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).