1,1,1,2,3,3-hexadeuterio-3-phenylpropan-2-amine

C9H13N — CID 3056366

IUPAC1,1,1,2,3,3-hexadeuterio-3-phenylpropan-2-amine
SMILES[2H]C([2H])([2H])C([2H])(N)C([2H])([2H])c1ccccc1
InChIInChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3/i1D3,7D2,8D
InChIKeyKWTSXDURSIMDCE-ZQLKWRTGSA-N
MW141.25 g/mol
LogP1.58
Rot. Bonds3

About 1,1,1,2,3,3-hexadeuterio-3-phenylpropan-2-amine

1,1,1,2,3,3-hexadeuterio-3-phenylpropan-2-amine (PubChem CID 3056366) has the molecular formula C9H13N and a molecular weight of 141.25 g/mol. Its IUPAC name is 1,1,1,2,3,3-hexadeuterio-3-phenylpropan-2-amine.

Molecular Properties

Compound Name1,1,1,2,3,3-hexadeuterio-3-phenylpropan-2-amine
PubChem CID3056366
Molecular FormulaC9H13N
Molecular Weight141.25 g/mol
Exact Mass141.14
IUPAC Name1,1,1,2,3,3-hexadeuterio-3-phenylpropan-2-amine
SMILES[2H]C([2H])([2H])C([2H])(N)C([2H])([2H])c1ccccc1
InChIInChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3/i1D3,7D2,8D
InChIKeyKWTSXDURSIMDCE-ZQLKWRTGSA-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 ≤ 500141.25
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 1,1,1,2,3,3-hexadeuterio-3-phenylpropan-2-amine 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 1,1,1,2,3,3-hexadeuterio-3-phenylpropan-2-amine?
The IUPAC name of 1,1,1,2,3,3-hexadeuterio-3-phenylpropan-2-amine (CID 3056366) is 1,1,1,2,3,3-hexadeuterio-3-phenylpropan-2-amine.
What is the SMILES notation for 1,1,1,2,3,3-hexadeuterio-3-phenylpropan-2-amine?
The canonical SMILES for 1,1,1,2,3,3-hexadeuterio-3-phenylpropan-2-amine is [2H]C([2H])([2H])C([2H])(N)C([2H])([2H])c1ccccc1.
What is the InChIKey of 1,1,1,2,3,3-hexadeuterio-3-phenylpropan-2-amine?
The InChIKey is KWTSXDURSIMDCE-ZQLKWRTGSA-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/i1D3,7D2,8D.
What are the key properties of 1,1,1,2,3,3-hexadeuterio-3-phenylpropan-2-amine?
1,1,1,2,3,3-hexadeuterio-3-phenylpropan-2-amine has a molecular weight of 141.25 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 1,1,1,2,3,3-hexadeuterio-3-phenylpropan-2-amine is sourced from PubChem (CID 3056366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).