2,3-dimethylaniline;2,3,4-trideuterio-5-methyl-6-(trideuteriomethyl)aniline

C16H22N2 — CID 159444672

IUPAC2,3-dimethylaniline;2,3,4-trideuterio-5-methyl-6-(trideuteriomethyl)aniline
SMILESCc1cccc(N)c1C.[2H]c1c([2H])c(C)c(C([2H])([2H])[2H])c(N)c1[2H]
InChIInChI=1S/2C8H11N/c2*1-6-4-3-5-8(9)7(6)2/h2*3-5H,9H2,1-2H3/i2D3,3D,4D,5D;
InChIKeyLSPPTVIZOAXLFC-WIESSRMXSA-N
MW248.40 g/mol
LogP3.77
Rot. Bonds1

About 2,3-dimethylaniline;2,3,4-trideuterio-5-methyl-6-(trideuteriomethyl)aniline

2,3-dimethylaniline;2,3,4-trideuterio-5-methyl-6-(trideuteriomethyl)aniline (PubChem CID 159444672) has the molecular formula C16H22N2 and a molecular weight of 248.40 g/mol. Its IUPAC name is 2,3-dimethylaniline;2,3,4-trideuterio-5-methyl-6-(trideuteriomethyl)aniline.

Molecular Properties

Compound Name2,3-dimethylaniline;2,3,4-trideuterio-5-methyl-6-(trideuteriomethyl)aniline
PubChem CID159444672
Molecular FormulaC16H22N2
Molecular Weight248.40 g/mol
Exact Mass248.22
IUPAC Name2,3-dimethylaniline;2,3,4-trideuterio-5-methyl-6-(trideuteriomethyl)aniline
SMILESCc1cccc(N)c1C.[2H]c1c([2H])c(C)c(C([2H])([2H])[2H])c(N)c1[2H]
InChIInChI=1S/2C8H11N/c2*1-6-4-3-5-8(9)7(6)2/h2*3-5H,9H2,1-2H3/i2D3,3D,4D,5D;
InChIKeyLSPPTVIZOAXLFC-WIESSRMXSA-N
XLogP3.77
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.40
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3-dimethylaniline;ethane
CID 142025904
2,3-dimethylaniline;N,N-dimethylmethanamine
CID 69304768
2,3-dimethylaniline;sulfur dioxide
CID 154998449
2,3-dimethylaniline;sulfur trioxide
CID 174311736
2,3-dimethylaniline;formic acid
CID 66886773
3-(trideuteriomethyl)benzene-1,2-diamine
CID 71315901
N-benzyl-1-phenylmethanamine;2,3-dimethylaniline
CID 70576853
2-(trideuteriomethyl)-3-(trifluoromethyl)aniline
CID 46783174
2,6-bis(trideuteriomethyl)aniline
CID 45039069
3-(3-amino-2-methylphenyl)-2-methylaniline
CID 15336123
3-methylbenzene-1,2-diamine
CID 162019775
2,6-bis(trideuteriomethyl)aniline;hydrochloride
CID 163322682

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylaniline;2,3,4-trideuterio-5-methyl-6-(trideuteriomethyl)aniline?
The IUPAC name of 2,3-dimethylaniline;2,3,4-trideuterio-5-methyl-6-(trideuteriomethyl)aniline (CID 159444672) is 2,3-dimethylaniline;2,3,4-trideuterio-5-methyl-6-(trideuteriomethyl)aniline.
What is the SMILES notation for 2,3-dimethylaniline;2,3,4-trideuterio-5-methyl-6-(trideuteriomethyl)aniline?
The canonical SMILES for 2,3-dimethylaniline;2,3,4-trideuterio-5-methyl-6-(trideuteriomethyl)aniline is Cc1cccc(N)c1C.[2H]c1c([2H])c(C)c(C([2H])([2H])[2H])c(N)c1[2H].
What is the InChIKey of 2,3-dimethylaniline;2,3,4-trideuterio-5-methyl-6-(trideuteriomethyl)aniline?
The InChIKey is LSPPTVIZOAXLFC-WIESSRMXSA-N. The full InChI is InChI=1S/2C8H11N/c2*1-6-4-3-5-8(9)7(6)2/h2*3-5H,9H2,1-2H3/i2D3,3D,4D,5D;.
What are the key properties of 2,3-dimethylaniline;2,3,4-trideuterio-5-methyl-6-(trideuteriomethyl)aniline?
2,3-dimethylaniline;2,3,4-trideuterio-5-methyl-6-(trideuteriomethyl)aniline has a molecular weight of 248.40 g/mol, XLogP of 3.77, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylaniline;2,3,4-trideuterio-5-methyl-6-(trideuteriomethyl)aniline is sourced from PubChem (CID 159444672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).