2-tert-butyl-3,4,5,6-tetradeuterio-N,N-bis(trideuteriomethyl)aniline

C12H19N — CID 171427393

IUPAC2-tert-butyl-3,4,5,6-tetradeuterio-N,N-bis(trideuteriomethyl)aniline
SMILES[2H]c1c([2H])c([2H])c(C(C)(C)C)c(N(C([2H])([2H])[2H])C([2H])([2H])[2H])c1[2H]
InChIInChI=1S/C12H19N/c1-12(2,3)10-8-6-7-9-11(10)13(4)5/h6-9H,1-5H3/i4D3,5D3,6D,7D,8D,9D
InChIKeyYNUWMOWRRKMPRE-KANYAQBDSA-N
MW187.35 g/mol
LogP3.05
Rot. Bonds3

About 2-tert-butyl-3,4,5,6-tetradeuterio-N,N-bis(trideuteriomethyl)aniline

2-tert-butyl-3,4,5,6-tetradeuterio-N,N-bis(trideuteriomethyl)aniline (PubChem CID 171427393) has the molecular formula C12H19N and a molecular weight of 187.35 g/mol. Its IUPAC name is 2-tert-butyl-3,4,5,6-tetradeuterio-N,N-bis(trideuteriomethyl)aniline.

Molecular Properties

Compound Name2-tert-butyl-3,4,5,6-tetradeuterio-N,N-bis(trideuteriomethyl)aniline
PubChem CID171427393
Molecular FormulaC12H19N
Molecular Weight187.35 g/mol
Exact Mass187.21
IUPAC Name2-tert-butyl-3,4,5,6-tetradeuterio-N,N-bis(trideuteriomethyl)aniline
SMILES[2H]c1c([2H])c([2H])c(C(C)(C)C)c(N(C([2H])([2H])[2H])C([2H])([2H])[2H])c1[2H]
InChIInChI=1S/C12H19N/c1-12(2,3)10-8-6-7-9-11(10)13(4)5/h6-9H,1-5H3/i4D3,5D3,6D,7D,8D,9D
InChIKeyYNUWMOWRRKMPRE-KANYAQBDSA-N
XLogP3.05
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.35
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3,4,5,6-tetradeuterio-N,N-bis(trideuteriomethyl)aniline?
The IUPAC name of 2-tert-butyl-3,4,5,6-tetradeuterio-N,N-bis(trideuteriomethyl)aniline (CID 171427393) is 2-tert-butyl-3,4,5,6-tetradeuterio-N,N-bis(trideuteriomethyl)aniline.
What is the SMILES notation for 2-tert-butyl-3,4,5,6-tetradeuterio-N,N-bis(trideuteriomethyl)aniline?
The canonical SMILES for 2-tert-butyl-3,4,5,6-tetradeuterio-N,N-bis(trideuteriomethyl)aniline is [2H]c1c([2H])c([2H])c(C(C)(C)C)c(N(C([2H])([2H])[2H])C([2H])([2H])[2H])c1[2H].
What is the InChIKey of 2-tert-butyl-3,4,5,6-tetradeuterio-N,N-bis(trideuteriomethyl)aniline?
The InChIKey is YNUWMOWRRKMPRE-KANYAQBDSA-N. The full InChI is InChI=1S/C12H19N/c1-12(2,3)10-8-6-7-9-11(10)13(4)5/h6-9H,1-5H3/i4D3,5D3,6D,7D,8D,9D.
What are the key properties of 2-tert-butyl-3,4,5,6-tetradeuterio-N,N-bis(trideuteriomethyl)aniline?
2-tert-butyl-3,4,5,6-tetradeuterio-N,N-bis(trideuteriomethyl)aniline has a molecular weight of 187.35 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3,4,5,6-tetradeuterio-N,N-bis(trideuteriomethyl)aniline is sourced from PubChem (CID 171427393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).