3-(trideuteriomethyl)benzene-1,2-diamine

C7H10N2 — CID 71315901

IUPAC3-(trideuteriomethyl)benzene-1,2-diamine
SMILES[2H]C([2H])([2H])c1cccc(N)c1N
InChIInChI=1S/C7H10N2/c1-5-3-2-4-6(8)7(5)9/h2-4H,8-9H2,1H3/i1D3
InChIKeyAXNUJYHFQHQZBE-FIBGUPNXSA-N
MW125.19 g/mol
LogP1.16
Rot. Bonds1

About 3-(trideuteriomethyl)benzene-1,2-diamine

3-(trideuteriomethyl)benzene-1,2-diamine (PubChem CID 71315901) has the molecular formula C7H10N2 and a molecular weight of 125.19 g/mol. Its IUPAC name is 3-(trideuteriomethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name3-(trideuteriomethyl)benzene-1,2-diamine
PubChem CID71315901
Molecular FormulaC7H10N2
Molecular Weight125.19 g/mol
Exact Mass125.10
IUPAC Name3-(trideuteriomethyl)benzene-1,2-diamine
SMILES[2H]C([2H])([2H])c1cccc(N)c1N
InChIInChI=1S/C7H10N2/c1-5-3-2-4-6(8)7(5)9/h2-4H,8-9H2,1H3/i1D3
InChIKeyAXNUJYHFQHQZBE-FIBGUPNXSA-N
XLogP1.16
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.19
LogP ≤ 51.16
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

2,6-bis(trideuteriomethyl)aniline
CID 45039069
2,6-bis(trideuteriomethyl)aniline;hydrochloride
CID 163322682
3-methylbenzene-1,2-diamine
CID 162019775
methanol;3-methylbenzene-1,2-diamine
CID 174839717
2,6-dimethylaniline;2-methylaniline
CID 160714609
2-N-[2-[2,6-bis(trideuteriomethyl)phenyl]phenyl]benzene-1,2-diamine
CID 162465787
3-propan-2-ylbenzene-1,2-diamine;tungsten
CID 59946286
2,3-dimethylaniline;sulfur dioxide
CID 154998449
2,3-dimethylaniline;ethane
CID 142025904
deuteriomethane;2-methylaniline
CID 90744870
[2,6-bis(trideuteriomethyl)phenyl]boronic acid
CID 155705944
tris(2-methylaniline);phosphane
CID 158408493

Frequently Asked Questions

What is the IUPAC name of 3-(trideuteriomethyl)benzene-1,2-diamine?
The IUPAC name of 3-(trideuteriomethyl)benzene-1,2-diamine (CID 71315901) is 3-(trideuteriomethyl)benzene-1,2-diamine.
What is the SMILES notation for 3-(trideuteriomethyl)benzene-1,2-diamine?
The canonical SMILES for 3-(trideuteriomethyl)benzene-1,2-diamine is [2H]C([2H])([2H])c1cccc(N)c1N.
What is the InChIKey of 3-(trideuteriomethyl)benzene-1,2-diamine?
The InChIKey is AXNUJYHFQHQZBE-FIBGUPNXSA-N. The full InChI is InChI=1S/C7H10N2/c1-5-3-2-4-6(8)7(5)9/h2-4H,8-9H2,1H3/i1D3.
What are the key properties of 3-(trideuteriomethyl)benzene-1,2-diamine?
3-(trideuteriomethyl)benzene-1,2-diamine has a molecular weight of 125.19 g/mol, XLogP of 1.16, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trideuteriomethyl)benzene-1,2-diamine is sourced from PubChem (CID 71315901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).