4-tert-butyl-3-isocyano-N-methylaniline

C12H16N2 — CID 153497146

IUPAC4-tert-butyl-3-isocyano-N-methylaniline
SMILES[C-]#[N+]c1cc(NC)ccc1C(C)(C)C
InChIInChI=1S/C12H16N2/c1-12(2,3)10-7-6-9(13-4)8-11(10)14-5/h6-8,13H,1-4H3
InChIKeyGDMMROBYYADILZ-UHFFFAOYSA-N
MW188.27 g/mol
LogP3.58
Rot. Bonds1

About 4-tert-butyl-3-isocyano-N-methylaniline

4-tert-butyl-3-isocyano-N-methylaniline (PubChem CID 153497146) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is 4-tert-butyl-3-isocyano-N-methylaniline.

Molecular Properties

Compound Name4-tert-butyl-3-isocyano-N-methylaniline
PubChem CID153497146
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC Name4-tert-butyl-3-isocyano-N-methylaniline
SMILES[C-]#[N+]c1cc(NC)ccc1C(C)(C)C
InChIInChI=1S/C12H16N2/c1-12(2,3)10-7-6-9(13-4)8-11(10)14-5/h6-8,13H,1-4H3
InChIKeyGDMMROBYYADILZ-UHFFFAOYSA-N
XLogP3.58
TPSA16.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 53.58
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

4-tert-butyl-1-N-methylbenzene-1,3-diamine
CID 130787957
1-tert-butyl-4-fluoro-2-isocyanobenzene
CID 59701587
1-tert-butyl-4-deuterio-2-isocyanobenzene
CID 176650630
2-tert-butyl-5-isocyanobicyclo[4.2.0]octa-1,3,5-triene
CID 176760560
1-tert-butyl-2-isocyano-4-prop-2-ynoxybenzene
CID 153497143
2-tert-butyl-1-isocyano-4-methoxybenzene
CID 168769400
2,5-bis(methylamino)benzenediazonium
CID 173436983
4-tert-butyl-1,2-diisocyanobenzene
CID 59436684
1-tert-butyl-2-chloro-3-isocyanobenzene
CID 166568502
3-fluoro-N-methyl-4-(trifluoromethyl)aniline;hydrochloride
CID 155973042
zinc;2,5-bis(methylamino)benzenediazonium;trichloride
CID 173436982
2-tert-butyl-4-isocyano-1-methylbenzene
CID 159628061

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-isocyano-N-methylaniline?
The IUPAC name of 4-tert-butyl-3-isocyano-N-methylaniline (CID 153497146) is 4-tert-butyl-3-isocyano-N-methylaniline.
What is the SMILES notation for 4-tert-butyl-3-isocyano-N-methylaniline?
The canonical SMILES for 4-tert-butyl-3-isocyano-N-methylaniline is [C-]#[N+]c1cc(NC)ccc1C(C)(C)C.
What is the InChIKey of 4-tert-butyl-3-isocyano-N-methylaniline?
The InChIKey is GDMMROBYYADILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2/c1-12(2,3)10-7-6-9(13-4)8-11(10)14-5/h6-8,13H,1-4H3.
What are the key properties of 4-tert-butyl-3-isocyano-N-methylaniline?
4-tert-butyl-3-isocyano-N-methylaniline has a molecular weight of 188.27 g/mol, XLogP of 3.58, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-isocyano-N-methylaniline is sourced from PubChem (CID 153497146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).