[2-chloro-4-[[[(2R,3R)-3-hydroxy-2-methyl-3-phenylpropyl]-methylamino]methyl]phenyl] hypoiodite

C18H21ClINO2 — CID 142099027

IUPAC[2-chloro-4-[[[(2R,3R)-3-hydroxy-2-methyl-3-phenylpropyl]-methylamino]methyl]phenyl] hypoiodite
SMILESC[C@H](CN(C)Cc1ccc(OI)c(Cl)c1)[C@@H](O)c1ccccc1
InChIInChI=1S/C18H21ClINO2/c1-13(18(22)15-6-4-3-5-7-15)11-21(2)12-14-8-9-17(23-20)16(19)10-14/h3-10,13,18,22H,11-12H2,1-2H3/t13-,18-/m1/s1
InChIKeyOCONVZRMRSOMMP-FZKQIMNGSA-N
MW445.73 g/mol
LogP4.87
Rot. Bonds7

About [2-chloro-4-[[[(2R,3R)-3-hydroxy-2-methyl-3-phenylpropyl]-methylamino]methyl]phenyl] hypoiodite

[2-chloro-4-[[[(2R,3R)-3-hydroxy-2-methyl-3-phenylpropyl]-methylamino]methyl]phenyl] hypoiodite (PubChem CID 142099027) has the molecular formula C18H21ClINO2 and a molecular weight of 445.73 g/mol. Its IUPAC name is [2-chloro-4-[[[(2R,3R)-3-hydroxy-2-methyl-3-phenylpropyl]-methylamino]methyl]phenyl] hypoiodite.

Molecular Properties

Compound Name[2-chloro-4-[[[(2R,3R)-3-hydroxy-2-methyl-3-phenylpropyl]-methylamino]methyl]phenyl] hypoiodite
PubChem CID142099027
Molecular FormulaC18H21ClINO2
Molecular Weight445.73 g/mol
Exact Mass445.03
IUPAC Name[2-chloro-4-[[[(2R,3R)-3-hydroxy-2-methyl-3-phenylpropyl]-methylamino]methyl]phenyl] hypoiodite
SMILESC[C@H](CN(C)Cc1ccc(OI)c(Cl)c1)[C@@H](O)c1ccccc1
InChIInChI=1S/C18H21ClINO2/c1-13(18(22)15-6-4-3-5-7-15)11-21(2)12-14-8-9-17(23-20)16(19)10-14/h3-10,13,18,22H,11-12H2,1-2H3/t13-,18-/m1/s1
InChIKeyOCONVZRMRSOMMP-FZKQIMNGSA-N
XLogP4.87
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.73
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-chloro-4-methoxyphenyl)methyl-methylamino]-1-phenylethanol
CID 20766059
3-[(3-bromophenyl)methyl-methylamino]-2-methyl-1-phenylpropan-1-ol
CID 62617313
3-[(5-bromothiophen-3-yl)methyl-methylamino]-2-methyl-1-phenylpropan-1-ol
CID 62618148
2-[4-[[benzyl(methyl)amino]methyl]-2-chlorophenoxy]propanoic acid
CID 91788551
5-[[(2-hydroxy-2-phenylethyl)-methylamino]methyl]-2-methoxyphenol
CID 13248722
(1R)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-1-phenylethanol
CID 2119815
(1S)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-1-phenylethanol
CID 2119817
3-[(3-chloro-4-prop-2-enoxyphenyl)methyl-methylamino]-2-methylpropanoic acid
CID 122046922
1-(3-chloro-4-methoxyphenyl)-N-(chloromethyl)-N-methylmethanamine
CID 115263145
2-methyl-3-[methyl(pentan-3-yl)amino]-1-phenylpropan-1-ol
CID 62619340
2-[(4-chlorophenyl)methyl-methylamino]-1-phenylpropan-1-ol
CID 54856639
1-benzhydryloxy-3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]propan-2-ol
CID 42909807

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[[[(2R,3R)-3-hydroxy-2-methyl-3-phenylpropyl]-methylamino]methyl]phenyl] hypoiodite?
The IUPAC name of [2-chloro-4-[[[(2R,3R)-3-hydroxy-2-methyl-3-phenylpropyl]-methylamino]methyl]phenyl] hypoiodite (CID 142099027) is [2-chloro-4-[[[(2R,3R)-3-hydroxy-2-methyl-3-phenylpropyl]-methylamino]methyl]phenyl] hypoiodite.
What is the SMILES notation for [2-chloro-4-[[[(2R,3R)-3-hydroxy-2-methyl-3-phenylpropyl]-methylamino]methyl]phenyl] hypoiodite?
The canonical SMILES for [2-chloro-4-[[[(2R,3R)-3-hydroxy-2-methyl-3-phenylpropyl]-methylamino]methyl]phenyl] hypoiodite is C[C@H](CN(C)Cc1ccc(OI)c(Cl)c1)[C@@H](O)c1ccccc1.
What is the InChIKey of [2-chloro-4-[[[(2R,3R)-3-hydroxy-2-methyl-3-phenylpropyl]-methylamino]methyl]phenyl] hypoiodite?
The InChIKey is OCONVZRMRSOMMP-FZKQIMNGSA-N. The full InChI is InChI=1S/C18H21ClINO2/c1-13(18(22)15-6-4-3-5-7-15)11-21(2)12-14-8-9-17(23-20)16(19)10-14/h3-10,13,18,22H,11-12H2,1-2H3/t13-,18-/m1/s1.
What are the key properties of [2-chloro-4-[[[(2R,3R)-3-hydroxy-2-methyl-3-phenylpropyl]-methylamino]methyl]phenyl] hypoiodite?
[2-chloro-4-[[[(2R,3R)-3-hydroxy-2-methyl-3-phenylpropyl]-methylamino]methyl]phenyl] hypoiodite has a molecular weight of 445.73 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-[[[(2R,3R)-3-hydroxy-2-methyl-3-phenylpropyl]-methylamino]methyl]phenyl] hypoiodite is sourced from PubChem (CID 142099027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).