3-(1-benzylindazol-3-yl)oxy-N,N-bis(trideuteriomethyl)propan-1-amine;hydrochloride

C19H24ClN3O — CID 71313729

IUPAC3-(1-benzylindazol-3-yl)oxy-N,N-bis(trideuteriomethyl)propan-1-amine;hydrochloride
SMILESCl.[2H]C([2H])([2H])N(CCCOc1nn(Cc2ccccc2)c2ccccc12)C([2H])([2H])[2H]
InChIInChI=1S/C19H23N3O.ClH/c1-21(2)13-8-14-23-19-17-11-6-7-12-18(17)22(20-19)15-16-9-4-3-5-10-16;/h3-7,9-12H,8,13-15H2,1-2H3;1H/i1D3,2D3;
InChIKeyHNNIWKQLJSNAEQ-TXHXQZCNSA-N
MW351.91 g/mol
LogP3.84
Rot. Bonds9

About 3-(1-benzylindazol-3-yl)oxy-N,N-bis(trideuteriomethyl)propan-1-amine;hydrochloride

3-(1-benzylindazol-3-yl)oxy-N,N-bis(trideuteriomethyl)propan-1-amine;hydrochloride (PubChem CID 71313729) has the molecular formula C19H24ClN3O and a molecular weight of 351.91 g/mol. Its IUPAC name is 3-(1-benzylindazol-3-yl)oxy-N,N-bis(trideuteriomethyl)propan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-(1-benzylindazol-3-yl)oxy-N,N-bis(trideuteriomethyl)propan-1-amine;hydrochloride
PubChem CID71313729
Molecular FormulaC19H24ClN3O
Molecular Weight351.91 g/mol
Exact Mass351.20
IUPAC Name3-(1-benzylindazol-3-yl)oxy-N,N-bis(trideuteriomethyl)propan-1-amine;hydrochloride
SMILESCl.[2H]C([2H])([2H])N(CCCOc1nn(Cc2ccccc2)c2ccccc12)C([2H])([2H])[2H]
InChIInChI=1S/C19H23N3O.ClH/c1-21(2)13-8-14-23-19-17-11-6-7-12-18(17)22(20-19)15-16-9-4-3-5-10-16;/h3-7,9-12H,8,13-15H2,1-2H3;1H/i1D3,2D3;
InChIKeyHNNIWKQLJSNAEQ-TXHXQZCNSA-N
XLogP3.84
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.91
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzylindazol-3-yl)oxy-N,N-bis(trideuteriomethyl)propan-1-amine;hydrochloride?
The IUPAC name of 3-(1-benzylindazol-3-yl)oxy-N,N-bis(trideuteriomethyl)propan-1-amine;hydrochloride (CID 71313729) is 3-(1-benzylindazol-3-yl)oxy-N,N-bis(trideuteriomethyl)propan-1-amine;hydrochloride.
What is the SMILES notation for 3-(1-benzylindazol-3-yl)oxy-N,N-bis(trideuteriomethyl)propan-1-amine;hydrochloride?
The canonical SMILES for 3-(1-benzylindazol-3-yl)oxy-N,N-bis(trideuteriomethyl)propan-1-amine;hydrochloride is Cl.[2H]C([2H])([2H])N(CCCOc1nn(Cc2ccccc2)c2ccccc12)C([2H])([2H])[2H].
What is the InChIKey of 3-(1-benzylindazol-3-yl)oxy-N,N-bis(trideuteriomethyl)propan-1-amine;hydrochloride?
The InChIKey is HNNIWKQLJSNAEQ-TXHXQZCNSA-N. The full InChI is InChI=1S/C19H23N3O.ClH/c1-21(2)13-8-14-23-19-17-11-6-7-12-18(17)22(20-19)15-16-9-4-3-5-10-16;/h3-7,9-12H,8,13-15H2,1-2H3;1H/i1D3,2D3;.
What are the key properties of 3-(1-benzylindazol-3-yl)oxy-N,N-bis(trideuteriomethyl)propan-1-amine;hydrochloride?
3-(1-benzylindazol-3-yl)oxy-N,N-bis(trideuteriomethyl)propan-1-amine;hydrochloride has a molecular weight of 351.91 g/mol, XLogP of 3.84, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzylindazol-3-yl)oxy-N,N-bis(trideuteriomethyl)propan-1-amine;hydrochloride is sourced from PubChem (CID 71313729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).