(1S,2R)-1-amino-1-(3-iodophenyl)hexan-2-ol;hydrochloride

C12H19ClINO — CID 171269945

IUPAC(1S,2R)-1-amino-1-(3-iodophenyl)hexan-2-ol;hydrochloride
SMILESCCCC[C@@H](O)[C@@H](N)c1cccc(I)c1.Cl
InChIInChI=1S/C12H18INO.ClH/c1-2-3-7-11(15)12(14)9-5-4-6-10(13)8-9;/h4-6,8,11-12,15H,2-3,7,14H2,1H3;1H/t11-,12+;/m1./s1
InChIKeyWDLCDAGUXIECRP-LYCTWNKOSA-N
MW355.65 g/mol
LogP3.26
Rot. Bonds5

About (1S,2R)-1-amino-1-(3-iodophenyl)hexan-2-ol;hydrochloride

(1S,2R)-1-amino-1-(3-iodophenyl)hexan-2-ol;hydrochloride (PubChem CID 171269945) has the molecular formula C12H19ClINO and a molecular weight of 355.65 g/mol. Its IUPAC name is (1S,2R)-1-amino-1-(3-iodophenyl)hexan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1S,2R)-1-amino-1-(3-iodophenyl)hexan-2-ol;hydrochloride
PubChem CID171269945
Molecular FormulaC12H19ClINO
Molecular Weight355.65 g/mol
Exact Mass355.02
IUPAC Name(1S,2R)-1-amino-1-(3-iodophenyl)hexan-2-ol;hydrochloride
SMILESCCCC[C@@H](O)[C@@H](N)c1cccc(I)c1.Cl
InChIInChI=1S/C12H18INO.ClH/c1-2-3-7-11(15)12(14)9-5-4-6-10(13)8-9;/h4-6,8,11-12,15H,2-3,7,14H2,1H3;1H/t11-,12+;/m1./s1
InChIKeyWDLCDAGUXIECRP-LYCTWNKOSA-N
XLogP3.26
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.65
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R)-1-amino-1-(4-iodophenyl)hexan-2-ol;hydrochloride
CID 171267629
3-[(1S,2R)-1-amino-2-hydroxypentyl]phenol;hydrochloride
CID 171162121
(1R,2S)-1-amino-1-(3-iodophenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171264272
5-[(1S,2R)-1-amino-2-hydroxyhexyl]benzene-1,3-diol;hydrochloride
CID 171266833
(1R,2S)-1-amino-1-(2-fluoro-5-iodophenyl)hexan-2-ol;hydrochloride
CID 171266085
5-[(1R,2S)-1-amino-2-hydroxyhexyl]benzene-1,3-diol
CID 171261146
5-[(1S,2R)-1-amino-2-hydroxyhexyl]benzene-1,3-diol
CID 171266832
4-[(1S,2R)-1-amino-2-hydroxyhexyl]-2-chlorophenol;hydrochloride
CID 171267478
(1S,2R)-1-amino-1-(3-phenylphenyl)pentan-2-ol;hydrochloride
CID 171271118
ethyl (3S)-3-amino-2-fluoro-3-(3-iodophenyl)propanoate
CID 171249950
(1R,2S)-1-amino-1-(1H-indol-6-yl)hexan-2-ol;hydrochloride
CID 171262623
(1R,2S)-1-amino-1-(4-iodophenyl)pentan-2-ol
CID 171261947

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-1-(3-iodophenyl)hexan-2-ol;hydrochloride?
The IUPAC name of (1S,2R)-1-amino-1-(3-iodophenyl)hexan-2-ol;hydrochloride (CID 171269945) is (1S,2R)-1-amino-1-(3-iodophenyl)hexan-2-ol;hydrochloride.
What is the SMILES notation for (1S,2R)-1-amino-1-(3-iodophenyl)hexan-2-ol;hydrochloride?
The canonical SMILES for (1S,2R)-1-amino-1-(3-iodophenyl)hexan-2-ol;hydrochloride is CCCC[C@@H](O)[C@@H](N)c1cccc(I)c1.Cl.
What is the InChIKey of (1S,2R)-1-amino-1-(3-iodophenyl)hexan-2-ol;hydrochloride?
The InChIKey is WDLCDAGUXIECRP-LYCTWNKOSA-N. The full InChI is InChI=1S/C12H18INO.ClH/c1-2-3-7-11(15)12(14)9-5-4-6-10(13)8-9;/h4-6,8,11-12,15H,2-3,7,14H2,1H3;1H/t11-,12+;/m1./s1.
What are the key properties of (1S,2R)-1-amino-1-(3-iodophenyl)hexan-2-ol;hydrochloride?
(1S,2R)-1-amino-1-(3-iodophenyl)hexan-2-ol;hydrochloride has a molecular weight of 355.65 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-amino-1-(3-iodophenyl)hexan-2-ol;hydrochloride is sourced from PubChem (CID 171269945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).