2-(2-isocyanatopropan-2-yl)-N,N-dimethylaniline

C12H16N2O — CID 83806205

IUPAC2-(2-isocyanatopropan-2-yl)-N,N-dimethylaniline
SMILESCN(C)c1ccccc1C(C)(C)N=C=O
InChIInChI=1S/C12H16N2O/c1-12(2,13-9-15)10-7-5-6-8-11(10)14(3)4/h5-8H,1-4H3
InChIKeyGKLSYIIDFAVCIC-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.32
Rot. Bonds3

About 2-(2-isocyanatopropan-2-yl)-N,N-dimethylaniline

2-(2-isocyanatopropan-2-yl)-N,N-dimethylaniline (PubChem CID 83806205) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 2-(2-isocyanatopropan-2-yl)-N,N-dimethylaniline.

Molecular Properties

Compound Name2-(2-isocyanatopropan-2-yl)-N,N-dimethylaniline
PubChem CID83806205
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name2-(2-isocyanatopropan-2-yl)-N,N-dimethylaniline
SMILESCN(C)c1ccccc1C(C)(C)N=C=O
InChIInChI=1S/C12H16N2O/c1-12(2,13-9-15)10-7-5-6-8-11(10)14(3)4/h5-8H,1-4H3
InChIKeyGKLSYIIDFAVCIC-UHFFFAOYSA-N
XLogP2.32
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-isocyanatopropan-2-yl)-N,N-dimethylaniline?
The IUPAC name of 2-(2-isocyanatopropan-2-yl)-N,N-dimethylaniline (CID 83806205) is 2-(2-isocyanatopropan-2-yl)-N,N-dimethylaniline.
What is the SMILES notation for 2-(2-isocyanatopropan-2-yl)-N,N-dimethylaniline?
The canonical SMILES for 2-(2-isocyanatopropan-2-yl)-N,N-dimethylaniline is CN(C)c1ccccc1C(C)(C)N=C=O.
What is the InChIKey of 2-(2-isocyanatopropan-2-yl)-N,N-dimethylaniline?
The InChIKey is GKLSYIIDFAVCIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c1-12(2,13-9-15)10-7-5-6-8-11(10)14(3)4/h5-8H,1-4H3.
What are the key properties of 2-(2-isocyanatopropan-2-yl)-N,N-dimethylaniline?
2-(2-isocyanatopropan-2-yl)-N,N-dimethylaniline has a molecular weight of 204.27 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-isocyanatopropan-2-yl)-N,N-dimethylaniline is sourced from PubChem (CID 83806205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).