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

C9H14ClN — CID 129318245

IUPAC1,1,1-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)propan-2-amine;hydrochloride
SMILESCl.[2H]c1c([2H])c([2H])c(CC(N)C([2H])([2H])[2H])c([2H])c1[2H]
InChIInChI=1S/C9H13N.ClH/c1-8(10)7-9-5-3-2-4-6-9;/h2-6,8H,7,10H2,1H3;1H/i1D3,2D,3D,4D,5D,6D;
InChIKeySEVKYLYIYIKRSW-DGAUXSBNSA-N
MW179.72 g/mol
LogP2.00
Rot. Bonds3

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

1,1,1-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)propan-2-amine;hydrochloride (PubChem CID 129318245) has the molecular formula C9H14ClN and a molecular weight of 179.72 g/mol. Its IUPAC name is 1,1,1-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)propan-2-amine;hydrochloride.

Molecular Properties

Compound Name1,1,1-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)propan-2-amine;hydrochloride
PubChem CID129318245
Molecular FormulaC9H14ClN
Molecular Weight179.72 g/mol
Exact Mass179.13
IUPAC Name1,1,1-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)propan-2-amine;hydrochloride
SMILESCl.[2H]c1c([2H])c([2H])c(CC(N)C([2H])([2H])[2H])c([2H])c1[2H]
InChIInChI=1S/C9H13N.ClH/c1-8(10)7-9-5-3-2-4-6-9;/h2-6,8H,7,10H2,1H3;1H/i1D3,2D,3D,4D,5D,6D;
InChIKeySEVKYLYIYIKRSW-DGAUXSBNSA-N
XLogP2.00
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.72
LogP ≤ 52.00
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;hydrochloride?
The IUPAC name of 1,1,1-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)propan-2-amine;hydrochloride (CID 129318245) is 1,1,1-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)propan-2-amine;hydrochloride.
What is the SMILES notation for 1,1,1-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)propan-2-amine;hydrochloride?
The canonical SMILES for 1,1,1-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)propan-2-amine;hydrochloride is Cl.[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;hydrochloride?
The InChIKey is SEVKYLYIYIKRSW-DGAUXSBNSA-N. The full InChI is InChI=1S/C9H13N.ClH/c1-8(10)7-9-5-3-2-4-6-9;/h2-6,8H,7,10H2,1H3;1H/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;hydrochloride?
1,1,1-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)propan-2-amine;hydrochloride has a molecular weight of 179.72 g/mol, XLogP of 2.00, 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;hydrochloride is sourced from PubChem (CID 129318245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).