hydron;(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol;2-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine;dichloride

C29H39Cl2N3O — CID 67108252

IUPAChydron;(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol;2-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine;dichloride
SMILESCN[C@@H](C)[C@@H](O)c1ccccc1.Cc1ccc(/C(=C\CN2CCCC2)c2ccccn2)cc1.[Cl-].[Cl-].[H+].[H+]
InChIInChI=1S/C19H22N2.C10H15NO.2ClH/c1-16-7-9-17(10-8-16)18(19-6-2-3-12-20-19)11-15-21-13-4-5-14-21;1-8(11-2)10(12)9-6-4-3-5-7-9;;/h2-3,6-12H,4-5,13-15H2,1H3;3-8,10-12H,1-2H3;2*1H/b18-11+;;;/t;8-,10+;;/m.0../s1
InChIKeyCNBCKNGTUYBXON-PLLJCRPXSA-N
MW516.56 g/mol
LogP-0.52
Rot. Bonds7

About hydron;(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol;2-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine;dichloride

hydron;(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol;2-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine;dichloride (PubChem CID 67108252) has the molecular formula C29H39Cl2N3O and a molecular weight of 516.56 g/mol. Its IUPAC name is hydron;(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol;2-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine;dichloride.

Molecular Properties

Compound Namehydron;(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol;2-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine;dichloride
PubChem CID67108252
Molecular FormulaC29H39Cl2N3O
Molecular Weight516.56 g/mol
Exact Mass515.25
IUPAC Namehydron;(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol;2-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine;dichloride
SMILESCN[C@@H](C)[C@@H](O)c1ccccc1.Cc1ccc(/C(=C\CN2CCCC2)c2ccccn2)cc1.[Cl-].[Cl-].[H+].[H+]
InChIInChI=1S/C19H22N2.C10H15NO.2ClH/c1-16-7-9-17(10-8-16)18(19-6-2-3-12-20-19)11-15-21-13-4-5-14-21;1-8(11-2)10(12)9-6-4-3-5-7-9;;/h2-3,6-12H,4-5,13-15H2,1H3;3-8,10-12H,1-2H3;2*1H/b18-11+;;;/t;8-,10+;;/m.0../s1
InChIKeyCNBCKNGTUYBXON-PLLJCRPXSA-N
XLogP-0.52
TPSA48.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.56
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine;hydrate;hydrochloride
CID 5284472
2-[(Z)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine;oxalic acid
CID 18913830
1-[4-(4-chlorophenyl)-3-phenylbut-2-enyl]pyrrolidine;2-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine
CID 70976517
(1R,2S)-2-(methylamino)-1-phenylpropan-1-ol;(1S,2R)-2-(methylamino)-1-phenylpropan-1-ol
CID 68629848
(E)-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enamide;oxalic acid
CID 70380946
3-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enamide
CID 54472252
(1R,2S)-2-(methylamino)-1-phenylpropan-1-ol;sulfane
CID 162055565
(1R,2S)-2-(methylamino)-1-phenylpropan-1-ol;2-(methylamino)-1-phenylpropan-1-ol;hydrate
CID 67711321
copper;(1R,2R)-2-(methylamino)-1-phenylpropan-1-ol
CID 90401537
3-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-1-en-1-amine
CID 67636513
(E)-6-[6-[(Z)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]hex-5-enoic acid
CID 13191767
N-[(E)-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enyl]oxan-4-amine
CID 22941958

Frequently Asked Questions

What is the IUPAC name of hydron;(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol;2-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine;dichloride?
The IUPAC name of hydron;(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol;2-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine;dichloride (CID 67108252) is hydron;(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol;2-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine;dichloride.
What is the SMILES notation for hydron;(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol;2-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine;dichloride?
The canonical SMILES for hydron;(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol;2-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine;dichloride is CN[C@@H](C)[C@@H](O)c1ccccc1.Cc1ccc(/C(=C\CN2CCCC2)c2ccccn2)cc1.[Cl-].[Cl-].[H+].[H+].
What is the InChIKey of hydron;(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol;2-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine;dichloride?
The InChIKey is CNBCKNGTUYBXON-PLLJCRPXSA-N. The full InChI is InChI=1S/C19H22N2.C10H15NO.2ClH/c1-16-7-9-17(10-8-16)18(19-6-2-3-12-20-19)11-15-21-13-4-5-14-21;1-8(11-2)10(12)9-6-4-3-5-7-9;;/h2-3,6-12H,4-5,13-15H2,1H3;3-8,10-12H,1-2H3;2*1H/b18-11+;;;/t;8-,10+;;/m.0../s1.
What are the key properties of hydron;(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol;2-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine;dichloride?
hydron;(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol;2-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine;dichloride has a molecular weight of 516.56 g/mol, XLogP of -0.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hydron;(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol;2-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine;dichloride is sourced from PubChem (CID 67108252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).