(4-isocyano-2-methylbutan-2-yl)benzene

C12H15N — CID 20647251

IUPAC(4-isocyano-2-methylbutan-2-yl)benzene
SMILES[C-]#[N+]CCC(C)(C)c1ccccc1
InChIInChI=1S/C12H15N/c1-12(2,9-10-13-3)11-7-5-4-6-8-11/h4-8H,9-10H2,1-2H3
InChIKeyALNNMUFBQMYRBM-UHFFFAOYSA-N
MW173.26 g/mol
LogP3.27
Rot. Bonds3

About (4-isocyano-2-methylbutan-2-yl)benzene

(4-isocyano-2-methylbutan-2-yl)benzene (PubChem CID 20647251) has the molecular formula C12H15N and a molecular weight of 173.26 g/mol. Its IUPAC name is (4-isocyano-2-methylbutan-2-yl)benzene.

Molecular Properties

Compound Name(4-isocyano-2-methylbutan-2-yl)benzene
PubChem CID20647251
Molecular FormulaC12H15N
Molecular Weight173.26 g/mol
Exact Mass173.12
IUPAC Name(4-isocyano-2-methylbutan-2-yl)benzene
SMILES[C-]#[N+]CCC(C)(C)c1ccccc1
InChIInChI=1S/C12H15N/c1-12(2,9-10-13-3)11-7-5-4-6-8-11/h4-8H,9-10H2,1-2H3
InChIKeyALNNMUFBQMYRBM-UHFFFAOYSA-N
XLogP3.27
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 53.27
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-methyl-4-(3-methyl-3-phenylbutoxy)butan-2-yl]benzene
CID 70593938
N,3-dimethyl-3-phenylbutan-1-amine
CID 62966813
diethyl 2-(2-isocyanoethyl)-2-phenylpropanedioate
CID 134872592
(2,4,4,6-tetramethyl-6-phenylheptan-2-yl)benzene
CID 164800464
(2-methyl-6-phenylhexan-2-yl)benzene
CID 57113008
[2-methyl-7-(6-methyl-6-phenylheptyl)sulfanylheptan-2-yl]benzene
CID 143079939
CID 158792811
CID 158792811
Trineophyltin hydride
CID 6327208
(4-chloro-2,4-dimethylpentan-2-yl)benzene
CID 13095883
4-methyl-4-phenylpentaneperoxoic acid
CID 54384319
(2-methyl-1-phosphorosooxypropan-2-yl)benzene
CID 175140149
(2-methyl-2-phenylpropyl) hydrogen carbonate
CID 150979314

Frequently Asked Questions

What is the IUPAC name of (4-isocyano-2-methylbutan-2-yl)benzene?
The IUPAC name of (4-isocyano-2-methylbutan-2-yl)benzene (CID 20647251) is (4-isocyano-2-methylbutan-2-yl)benzene.
What is the SMILES notation for (4-isocyano-2-methylbutan-2-yl)benzene?
The canonical SMILES for (4-isocyano-2-methylbutan-2-yl)benzene is [C-]#[N+]CCC(C)(C)c1ccccc1.
What is the InChIKey of (4-isocyano-2-methylbutan-2-yl)benzene?
The InChIKey is ALNNMUFBQMYRBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N/c1-12(2,9-10-13-3)11-7-5-4-6-8-11/h4-8H,9-10H2,1-2H3.
What are the key properties of (4-isocyano-2-methylbutan-2-yl)benzene?
(4-isocyano-2-methylbutan-2-yl)benzene has a molecular weight of 173.26 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4-isocyano-2-methylbutan-2-yl)benzene is sourced from PubChem (CID 20647251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).