[(2S)-2-[3-[(3,4-dichlorophenyl)methylamino]-2-hydroxypropyl]cyclohexyl]methyl-hydroxy-oxophosphanium;hydrochloride

C17H26Cl3NO3P+ — CID 67763768

IUPAC[(2S)-2-[3-[(3,4-dichlorophenyl)methylamino]-2-hydroxypropyl]cyclohexyl]methyl-hydroxy-oxophosphanium;hydrochloride
SMILESCl.O=[P+](O)CC1CCCC[C@H]1CC(O)CNCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H24Cl2NO3P.ClH/c18-16-6-5-12(7-17(16)19)9-20-10-15(21)8-13-3-1-2-4-14(13)11-24(22)23;/h5-7,13-15,20-21H,1-4,8-11H2;1H/p+1/t13-,14?,15?;/m0./s1
InChIKeyLEBSKIJNXWFBJJ-PGXLAGJCSA-O
MW429.73 g/mol
LogP4.80
Rot. Bonds8

About [(2S)-2-[3-[(3,4-dichlorophenyl)methylamino]-2-hydroxypropyl]cyclohexyl]methyl-hydroxy-oxophosphanium;hydrochloride

[(2S)-2-[3-[(3,4-dichlorophenyl)methylamino]-2-hydroxypropyl]cyclohexyl]methyl-hydroxy-oxophosphanium;hydrochloride (PubChem CID 67763768) has the molecular formula C17H26Cl3NO3P+ and a molecular weight of 429.73 g/mol. Its IUPAC name is [(2S)-2-[3-[(3,4-dichlorophenyl)methylamino]-2-hydroxypropyl]cyclohexyl]methyl-hydroxy-oxophosphanium;hydrochloride.

Molecular Properties

Compound Name[(2S)-2-[3-[(3,4-dichlorophenyl)methylamino]-2-hydroxypropyl]cyclohexyl]methyl-hydroxy-oxophosphanium;hydrochloride
PubChem CID67763768
Molecular FormulaC17H26Cl3NO3P+
Molecular Weight429.73 g/mol
Exact Mass428.07
IUPAC Name[(2S)-2-[3-[(3,4-dichlorophenyl)methylamino]-2-hydroxypropyl]cyclohexyl]methyl-hydroxy-oxophosphanium;hydrochloride
SMILESCl.O=[P+](O)CC1CCCC[C@H]1CC(O)CNCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H24Cl2NO3P.ClH/c18-16-6-5-12(7-17(16)19)9-20-10-15(21)8-13-3-1-2-4-14(13)11-24(22)23;/h5-7,13-15,20-21H,1-4,8-11H2;1H/p+1/t13-,14?,15?;/m0./s1
InChIKeyLEBSKIJNXWFBJJ-PGXLAGJCSA-O
XLogP4.80
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.73
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[3-[(3,4-dichlorophenyl)methylamino]-2-hydroxypropyl]cyclohexyl]methyl-hydroxy-oxophosphanium;hydrochloride?
The IUPAC name of [(2S)-2-[3-[(3,4-dichlorophenyl)methylamino]-2-hydroxypropyl]cyclohexyl]methyl-hydroxy-oxophosphanium;hydrochloride (CID 67763768) is [(2S)-2-[3-[(3,4-dichlorophenyl)methylamino]-2-hydroxypropyl]cyclohexyl]methyl-hydroxy-oxophosphanium;hydrochloride.
What is the SMILES notation for [(2S)-2-[3-[(3,4-dichlorophenyl)methylamino]-2-hydroxypropyl]cyclohexyl]methyl-hydroxy-oxophosphanium;hydrochloride?
The canonical SMILES for [(2S)-2-[3-[(3,4-dichlorophenyl)methylamino]-2-hydroxypropyl]cyclohexyl]methyl-hydroxy-oxophosphanium;hydrochloride is Cl.O=[P+](O)CC1CCCC[C@H]1CC(O)CNCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of [(2S)-2-[3-[(3,4-dichlorophenyl)methylamino]-2-hydroxypropyl]cyclohexyl]methyl-hydroxy-oxophosphanium;hydrochloride?
The InChIKey is LEBSKIJNXWFBJJ-PGXLAGJCSA-O. The full InChI is InChI=1S/C17H24Cl2NO3P.ClH/c18-16-6-5-12(7-17(16)19)9-20-10-15(21)8-13-3-1-2-4-14(13)11-24(22)23;/h5-7,13-15,20-21H,1-4,8-11H2;1H/p+1/t13-,14?,15?;/m0./s1.
What are the key properties of [(2S)-2-[3-[(3,4-dichlorophenyl)methylamino]-2-hydroxypropyl]cyclohexyl]methyl-hydroxy-oxophosphanium;hydrochloride?
[(2S)-2-[3-[(3,4-dichlorophenyl)methylamino]-2-hydroxypropyl]cyclohexyl]methyl-hydroxy-oxophosphanium;hydrochloride has a molecular weight of 429.73 g/mol, XLogP of 4.80, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[3-[(3,4-dichlorophenyl)methylamino]-2-hydroxypropyl]cyclohexyl]methyl-hydroxy-oxophosphanium;hydrochloride is sourced from PubChem (CID 67763768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).