1-(6-amino-3-pyridinyl)-2-[(1,1,1,2,3,3-hexadeuterio-4-phenylbutan-2-yl)amino]ethanol;dihydrochloride

C17H25Cl2N3O — CID 172994328

IUPAC1-(6-amino-3-pyridinyl)-2-[(1,1,1,2,3,3-hexadeuterio-4-phenylbutan-2-yl)amino]ethanol;dihydrochloride
SMILESCl.Cl.[2H]C([2H])([2H])C([2H])(NCC(O)c1ccc(N)nc1)C([2H])([2H])Cc1ccccc1
InChIInChI=1S/C17H23N3O.2ClH/c1-13(7-8-14-5-3-2-4-6-14)19-12-16(21)15-9-10-17(18)20-11-15;;/h2-6,9-11,13,16,19,21H,7-8,12H2,1H3,(H2,18,20);2*1H/i1D3,7D2,13D;;
InChIKeyLEJTZDSAXXWOLE-OPQUJPTASA-N
MW364.35 g/mol
LogP3.15
Rot. Bonds8

About 1-(6-amino-3-pyridinyl)-2-[(1,1,1,2,3,3-hexadeuterio-4-phenylbutan-2-yl)amino]ethanol;dihydrochloride

1-(6-amino-3-pyridinyl)-2-[(1,1,1,2,3,3-hexadeuterio-4-phenylbutan-2-yl)amino]ethanol;dihydrochloride (PubChem CID 172994328) has the molecular formula C17H25Cl2N3O and a molecular weight of 364.35 g/mol. Its IUPAC name is 1-(6-amino-3-pyridinyl)-2-[(1,1,1,2,3,3-hexadeuterio-4-phenylbutan-2-yl)amino]ethanol;dihydrochloride.

Molecular Properties

Compound Name1-(6-amino-3-pyridinyl)-2-[(1,1,1,2,3,3-hexadeuterio-4-phenylbutan-2-yl)amino]ethanol;dihydrochloride
PubChem CID172994328
Molecular FormulaC17H25Cl2N3O
Molecular Weight364.35 g/mol
Exact Mass363.18
IUPAC Name1-(6-amino-3-pyridinyl)-2-[(1,1,1,2,3,3-hexadeuterio-4-phenylbutan-2-yl)amino]ethanol;dihydrochloride
SMILESCl.Cl.[2H]C([2H])([2H])C([2H])(NCC(O)c1ccc(N)nc1)C([2H])([2H])Cc1ccccc1
InChIInChI=1S/C17H23N3O.2ClH/c1-13(7-8-14-5-3-2-4-6-14)19-12-16(21)15-9-10-17(18)20-11-15;;/h2-6,9-11,13,16,19,21H,7-8,12H2,1H3,(H2,18,20);2*1H/i1D3,7D2,13D;;
InChIKeyLEJTZDSAXXWOLE-OPQUJPTASA-N
XLogP3.15
TPSA71.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.35
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-(6-amino-3-pyridinyl)-2-[(1,1,1,2,3,3-hexadeuterio-4-phenylbutan-2-yl)amino]ethanol;dihydrochloride with MolForge

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Launch Full Analysis

Related Compounds

(1R)-1-(6-amino-3-pyridinyl)-2-[[(2R)-3,3-dimethylbutan-2-yl]amino]ethanol;dihydrochloride
CID 67924545
2-[3-[(2R)-2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-benzylacetamide
CID 69219282
2-[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropan-1-ol
CID 19831980
2-(benzylamino)-1-(6-methyl-3-pyridinyl)ethanol;dihydrochloride
CID 11587721
5-[(2R)-2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-benzylindole-2-carboxylic acid
CID 67015270
1-(6-amino-3-pyridinyl)-2-(2-methoxybutylamino)ethanol;dihydrochloride
CID 19832000
(1R)-1-(6-amino-3-pyridinyl)-2-[[4-(3-methoxyphenyl)-2-methylbutan-2-yl]amino]ethanol
CID 14747871
N-[[4-[[[2-[3-[(2R)-2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]phenyl]methyl]-2,2-diphenylacetamide
CID 11215879
2-[3-[(2R)-2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[2-(3-hydroxyphenyl)ethyl]acetamide
CID 69219037
2-[3-[(2R)-2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[[4-(benzylsulfamoyl)phenyl]methyl]acetamide
CID 69114819
2-[3-[2-[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[[3-(benzylsulfamoyl)phenyl]methyl]acetamide
CID 21035390
2-[3-[(2R)-2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[2-(3-ethoxy-4-hydroxyphenyl)ethyl]acetamide
CID 11167794

Frequently Asked Questions

What is the IUPAC name of 1-(6-amino-3-pyridinyl)-2-[(1,1,1,2,3,3-hexadeuterio-4-phenylbutan-2-yl)amino]ethanol;dihydrochloride?
The IUPAC name of 1-(6-amino-3-pyridinyl)-2-[(1,1,1,2,3,3-hexadeuterio-4-phenylbutan-2-yl)amino]ethanol;dihydrochloride (CID 172994328) is 1-(6-amino-3-pyridinyl)-2-[(1,1,1,2,3,3-hexadeuterio-4-phenylbutan-2-yl)amino]ethanol;dihydrochloride.
What is the SMILES notation for 1-(6-amino-3-pyridinyl)-2-[(1,1,1,2,3,3-hexadeuterio-4-phenylbutan-2-yl)amino]ethanol;dihydrochloride?
The canonical SMILES for 1-(6-amino-3-pyridinyl)-2-[(1,1,1,2,3,3-hexadeuterio-4-phenylbutan-2-yl)amino]ethanol;dihydrochloride is Cl.Cl.[2H]C([2H])([2H])C([2H])(NCC(O)c1ccc(N)nc1)C([2H])([2H])Cc1ccccc1.
What is the InChIKey of 1-(6-amino-3-pyridinyl)-2-[(1,1,1,2,3,3-hexadeuterio-4-phenylbutan-2-yl)amino]ethanol;dihydrochloride?
The InChIKey is LEJTZDSAXXWOLE-OPQUJPTASA-N. The full InChI is InChI=1S/C17H23N3O.2ClH/c1-13(7-8-14-5-3-2-4-6-14)19-12-16(21)15-9-10-17(18)20-11-15;;/h2-6,9-11,13,16,19,21H,7-8,12H2,1H3,(H2,18,20);2*1H/i1D3,7D2,13D;;.
What are the key properties of 1-(6-amino-3-pyridinyl)-2-[(1,1,1,2,3,3-hexadeuterio-4-phenylbutan-2-yl)amino]ethanol;dihydrochloride?
1-(6-amino-3-pyridinyl)-2-[(1,1,1,2,3,3-hexadeuterio-4-phenylbutan-2-yl)amino]ethanol;dihydrochloride has a molecular weight of 364.35 g/mol, XLogP of 3.15, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-amino-3-pyridinyl)-2-[(1,1,1,2,3,3-hexadeuterio-4-phenylbutan-2-yl)amino]ethanol;dihydrochloride is sourced from PubChem (CID 172994328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).