1,1,1-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)propan-2-amine

C9H13N — CID 56845993

IUPAC1,1,1-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)propan-2-amine
SMILES[2H]c1c([2H])c([2H])c(CC(N)C([2H])([2H])[2H])c([2H])c1[2H]
InChIInChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3/i1D3,2D,3D,4D,5D,6D
InChIKeyKWTSXDURSIMDCE-JGUCLWPXSA-N
MW143.26 g/mol
LogP1.58
Rot. Bonds3

About 1,1,1-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)propan-2-amine

1,1,1-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)propan-2-amine (PubChem CID 56845993) has the molecular formula C9H13N and a molecular weight of 143.26 g/mol. Its IUPAC name is 1,1,1-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)propan-2-amine.

Molecular Properties

Compound Name1,1,1-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)propan-2-amine
PubChem CID56845993
Molecular FormulaC9H13N
Molecular Weight143.26 g/mol
Exact Mass143.16
IUPAC Name1,1,1-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)propan-2-amine
SMILES[2H]c1c([2H])c([2H])c(CC(N)C([2H])([2H])[2H])c([2H])c1[2H]
InChIInChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3/i1D3,2D,3D,4D,5D,6D
InChIKeyKWTSXDURSIMDCE-JGUCLWPXSA-N
XLogP1.58
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.26
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)propan-2-amine?
The IUPAC name of 1,1,1-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)propan-2-amine (CID 56845993) is 1,1,1-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)propan-2-amine.
What is the SMILES notation for 1,1,1-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)propan-2-amine?
The canonical SMILES for 1,1,1-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)propan-2-amine is [2H]c1c([2H])c([2H])c(CC(N)C([2H])([2H])[2H])c([2H])c1[2H].
What is the InChIKey of 1,1,1-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)propan-2-amine?
The InChIKey is KWTSXDURSIMDCE-JGUCLWPXSA-N. The full InChI is InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3/i1D3,2D,3D,4D,5D,6D.
What are the key properties of 1,1,1-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)propan-2-amine?
1,1,1-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)propan-2-amine has a molecular weight of 143.26 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)propan-2-amine is sourced from PubChem (CID 56845993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).