3-[amino(dideuterio)methyl]benzonitrile

C8H8N2 — CID 175940436

IUPAC3-[amino(dideuterio)methyl]benzonitrile
SMILES[2H]C([2H])(N)c1cccc(C#N)c1
InChIInChI=1S/C8H8N2/c9-5-7-2-1-3-8(4-7)6-10/h1-4H,5,9H2/i5D2
InChIKeyXFKPORAVEUOIRF-BFWBPSQCSA-N
MW134.18 g/mol
LogP1.02
Rot. Bonds1

About 3-[amino(dideuterio)methyl]benzonitrile

3-[amino(dideuterio)methyl]benzonitrile (PubChem CID 175940436) has the molecular formula C8H8N2 and a molecular weight of 134.18 g/mol. Its IUPAC name is 3-[amino(dideuterio)methyl]benzonitrile.

Molecular Properties

Compound Name3-[amino(dideuterio)methyl]benzonitrile
PubChem CID175940436
Molecular FormulaC8H8N2
Molecular Weight134.18 g/mol
Exact Mass134.08
IUPAC Name3-[amino(dideuterio)methyl]benzonitrile
SMILES[2H]C([2H])(N)c1cccc(C#N)c1
InChIInChI=1S/C8H8N2/c9-5-7-2-1-3-8(4-7)6-10/h1-4H,5,9H2/i5D2
InChIKeyXFKPORAVEUOIRF-BFWBPSQCSA-N
XLogP1.02
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.18
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(phosphanylmethyl)benzonitrile
CID 143041927
zinc 3-(bromomethyl)benzonitrile
CID 18999076
3-[(2R)-2-aminopropyl]benzonitrile
CID 130739273
3-[(2-aminoethylamino)methyl]benzonitrile
CID 60887559
3-propylbenzonitrile
CID 18415311
3-(2-hydroxyethyl)benzonitrile
CID 14926727
[amino-[(3-cyanophenyl)methylsulfanyl]methylidene]azanium bromide
CID 2803477
3-(disulfanylmethyl)benzonitrile
CID 129166878
(3-cyanophenyl)methyl-trifluoroboranuide
CID 71758057
3-(2-methylpropyl)benzonitrile
CID 19024755
(3-cyanophenyl)methanesulfonohydrazide
CID 43476897
3-[[2-(aminomethyl)pyrrol-1-yl]methyl]benzonitrile
CID 66407949

Frequently Asked Questions

What is the IUPAC name of 3-[amino(dideuterio)methyl]benzonitrile?
The IUPAC name of 3-[amino(dideuterio)methyl]benzonitrile (CID 175940436) is 3-[amino(dideuterio)methyl]benzonitrile.
What is the SMILES notation for 3-[amino(dideuterio)methyl]benzonitrile?
The canonical SMILES for 3-[amino(dideuterio)methyl]benzonitrile is [2H]C([2H])(N)c1cccc(C#N)c1.
What is the InChIKey of 3-[amino(dideuterio)methyl]benzonitrile?
The InChIKey is XFKPORAVEUOIRF-BFWBPSQCSA-N. The full InChI is InChI=1S/C8H8N2/c9-5-7-2-1-3-8(4-7)6-10/h1-4H,5,9H2/i5D2.
What are the key properties of 3-[amino(dideuterio)methyl]benzonitrile?
3-[amino(dideuterio)methyl]benzonitrile has a molecular weight of 134.18 g/mol, XLogP of 1.02, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[amino(dideuterio)methyl]benzonitrile is sourced from PubChem (CID 175940436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).