2,6-bis(trideuteriomethyl)aniline;hydrochloride

C8H12ClN — CID 163322682

IUPAC2,6-bis(trideuteriomethyl)aniline;hydrochloride
SMILESCl.[2H]C([2H])([2H])c1cccc(C([2H])([2H])[2H])c1N
InChIInChI=1S/C8H11N.ClH/c1-6-4-3-5-7(2)8(6)9;/h3-5H,9H2,1-2H3;1H/i1D3,2D3;
InChIKeyQNWMFJDRMZWZNN-TXHXQZCNSA-N
MW163.68 g/mol
LogP2.31
Rot. Bonds2

About 2,6-bis(trideuteriomethyl)aniline;hydrochloride

2,6-bis(trideuteriomethyl)aniline;hydrochloride (PubChem CID 163322682) has the molecular formula C8H12ClN and a molecular weight of 163.68 g/mol. Its IUPAC name is 2,6-bis(trideuteriomethyl)aniline;hydrochloride.

Molecular Properties

Compound Name2,6-bis(trideuteriomethyl)aniline;hydrochloride
PubChem CID163322682
Molecular FormulaC8H12ClN
Molecular Weight163.68 g/mol
Exact Mass163.10
IUPAC Name2,6-bis(trideuteriomethyl)aniline;hydrochloride
SMILESCl.[2H]C([2H])([2H])c1cccc(C([2H])([2H])[2H])c1N
InChIInChI=1S/C8H11N.ClH/c1-6-4-3-5-7(2)8(6)9;/h3-5H,9H2,1-2H3;1H/i1D3,2D3;
InChIKeyQNWMFJDRMZWZNN-TXHXQZCNSA-N
XLogP2.31
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.68
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2,6-bis(trideuteriomethyl)aniline;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(trideuteriomethyl)aniline;hydrochloride?
The IUPAC name of 2,6-bis(trideuteriomethyl)aniline;hydrochloride (CID 163322682) is 2,6-bis(trideuteriomethyl)aniline;hydrochloride.
What is the SMILES notation for 2,6-bis(trideuteriomethyl)aniline;hydrochloride?
The canonical SMILES for 2,6-bis(trideuteriomethyl)aniline;hydrochloride is Cl.[2H]C([2H])([2H])c1cccc(C([2H])([2H])[2H])c1N.
What is the InChIKey of 2,6-bis(trideuteriomethyl)aniline;hydrochloride?
The InChIKey is QNWMFJDRMZWZNN-TXHXQZCNSA-N. The full InChI is InChI=1S/C8H11N.ClH/c1-6-4-3-5-7(2)8(6)9;/h3-5H,9H2,1-2H3;1H/i1D3,2D3;.
What are the key properties of 2,6-bis(trideuteriomethyl)aniline;hydrochloride?
2,6-bis(trideuteriomethyl)aniline;hydrochloride has a molecular weight of 163.68 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(trideuteriomethyl)aniline;hydrochloride is sourced from PubChem (CID 163322682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).