benzyl-dimethyl-propan-2-ylazanium isocyanate

C13H20N2O — CID 23311583

IUPACbenzyl-dimethyl-propan-2-ylazanium isocyanate
SMILESCC(C)[N+](C)(C)Cc1ccccc1.[N-]=C=O
InChIInChI=1S/C12H20N.CNO/c1-11(2)13(3,4)10-12-8-6-5-7-9-12;2-1-3/h5-9,11H,10H2,1-4H3;/q+1;-1
InChIKeyQBMJFZAWBXMNAR-UHFFFAOYSA-N
MW220.32 g/mol
LogP2.56
Rot. Bonds3

About benzyl-dimethyl-propan-2-ylazanium isocyanate

benzyl-dimethyl-propan-2-ylazanium isocyanate (PubChem CID 23311583) has the molecular formula C13H20N2O and a molecular weight of 220.32 g/mol. Its IUPAC name is benzyl-dimethyl-propan-2-ylazanium isocyanate.

Molecular Properties

Compound Namebenzyl-dimethyl-propan-2-ylazanium isocyanate
PubChem CID23311583
Molecular FormulaC13H20N2O
Molecular Weight220.32 g/mol
Exact Mass220.16
IUPAC Namebenzyl-dimethyl-propan-2-ylazanium isocyanate
SMILESCC(C)[N+](C)(C)Cc1ccccc1.[N-]=C=O
InChIInChI=1S/C12H20N.CNO/c1-11(2)13(3,4)10-12-8-6-5-7-9-12;2-1-3/h5-9,11H,10H2,1-4H3;/q+1;-1
InChIKeyQBMJFZAWBXMNAR-UHFFFAOYSA-N
XLogP2.56
TPSA39.37 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

benzyl-dimethyl-propan-2-ylazanium hydroxide
CID 155661128
benzyl-[1-[4-[1-[benzyl(dimethyl)azaniumyl]ethyl]phenyl]ethyl]-dimethylazanium
CID 89119591
benzyl-methyl-di(propan-2-yl)azanium hydroxide
CID 87910500
(R)-benzyl-methyl-phenyl-propan-2-ylazanium bromide
CID 163299651
benzyl-tri(propan-2-yl)azanium hydroxide
CID 88796159
[4-(chloromethyl)phenyl]methyl-dimethyl-propan-2-ylazanium chloride
CID 18413287
lithium;benzylbenzene;diisocyanate
CID 19690442
benzyl-[1-(4-chlorophenyl)ethyl]-dimethylazanium
CID 174544121
benzyl-(1-chloro-2-hydroxypropyl)-dimethylazanium chloride
CID 174737498
benzyl-(1-hydroxy-2-phenylpropyl)-dimethylazanium
CID 58225776
benzyl-(1-hydroxypropyl)-dimethylazanium chloride
CID 139855182
CID 87882196
CID 87882196

Frequently Asked Questions

What is the IUPAC name of benzyl-dimethyl-propan-2-ylazanium isocyanate?
The IUPAC name of benzyl-dimethyl-propan-2-ylazanium isocyanate (CID 23311583) is benzyl-dimethyl-propan-2-ylazanium isocyanate.
What is the SMILES notation for benzyl-dimethyl-propan-2-ylazanium isocyanate?
The canonical SMILES for benzyl-dimethyl-propan-2-ylazanium isocyanate is CC(C)[N+](C)(C)Cc1ccccc1.[N-]=C=O.
What is the InChIKey of benzyl-dimethyl-propan-2-ylazanium isocyanate?
The InChIKey is QBMJFZAWBXMNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N.CNO/c1-11(2)13(3,4)10-12-8-6-5-7-9-12;2-1-3/h5-9,11H,10H2,1-4H3;/q+1;-1.
What are the key properties of benzyl-dimethyl-propan-2-ylazanium isocyanate?
benzyl-dimethyl-propan-2-ylazanium isocyanate has a molecular weight of 220.32 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-dimethyl-propan-2-ylazanium isocyanate is sourced from PubChem (CID 23311583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).