(1R,2S)-1-amino-1-(4-iodophenyl)-5-methylhexan-2-ol

C13H20INO — CID 171261951

IUPAC(1R,2S)-1-amino-1-(4-iodophenyl)-5-methylhexan-2-ol
SMILESCC(C)CC[C@H](O)[C@H](N)c1ccc(I)cc1
InChIInChI=1S/C13H20INO/c1-9(2)3-8-12(16)13(15)10-4-6-11(14)7-5-10/h4-7,9,12-13,16H,3,8,15H2,1-2H3/t12-,13+/m0/s1
InChIKeyBXXCFLUIHNOGAA-QWHCGFSZSA-N
MW333.21 g/mol
LogP3.09
Rot. Bonds5

About (1R,2S)-1-amino-1-(4-iodophenyl)-5-methylhexan-2-ol

(1R,2S)-1-amino-1-(4-iodophenyl)-5-methylhexan-2-ol (PubChem CID 171261951) has the molecular formula C13H20INO and a molecular weight of 333.21 g/mol. Its IUPAC name is (1R,2S)-1-amino-1-(4-iodophenyl)-5-methylhexan-2-ol.

Molecular Properties

Compound Name(1R,2S)-1-amino-1-(4-iodophenyl)-5-methylhexan-2-ol
PubChem CID171261951
Molecular FormulaC13H20INO
Molecular Weight333.21 g/mol
Exact Mass333.06
IUPAC Name(1R,2S)-1-amino-1-(4-iodophenyl)-5-methylhexan-2-ol
SMILESCC(C)CC[C@H](O)[C@H](N)c1ccc(I)cc1
InChIInChI=1S/C13H20INO/c1-9(2)3-8-12(16)13(15)10-4-6-11(14)7-5-10/h4-7,9,12-13,16H,3,8,15H2,1-2H3/t12-,13+/m0/s1
InChIKeyBXXCFLUIHNOGAA-QWHCGFSZSA-N
XLogP3.09
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.21
LogP ≤ 53.09
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

(1R,2S)-1-amino-5-methyl-1-(4-propan-2-ylphenyl)hexan-2-ol
CID 171261237
(1R,2S)-1-amino-1-(4-iodophenyl)pentan-2-ol
CID 171261947
(1S,2R)-1-amino-1-(4-iodophenyl)hexan-2-ol;hydrochloride
CID 171267629
4-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-2,6-diiodophenol
CID 171265966
(1R)-1-(4-iodophenyl)-4-methylpentan-1-amine
CID 171202898
(1R,2S)-1-amino-1-(4-fluoro-3-methylphenyl)-5-methylhexan-2-ol
CID 171262219
(1R,2S)-1-amino-1-(4-fluoro-3-methylphenyl)-5-methylhexan-2-ol;hydrochloride
CID 171262220
(1S,2R)-1-amino-1-(2-fluoro-5-iodophenyl)-5-methylhexan-2-ol
CID 171271749
(1S,2R)-1-amino-1-(3,4-dibromophenyl)-5-methylhexan-2-ol;hydrochloride
CID 171271478
5-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]benzene-1,3-diol
CID 171261148
(1R,2S)-1-amino-1-(2-iodophenyl)-5-methylhexan-2-ol
CID 171264246
4-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-2-chlorophenol
CID 171261794

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-amino-1-(4-iodophenyl)-5-methylhexan-2-ol?
The IUPAC name of (1R,2S)-1-amino-1-(4-iodophenyl)-5-methylhexan-2-ol (CID 171261951) is (1R,2S)-1-amino-1-(4-iodophenyl)-5-methylhexan-2-ol.
What is the SMILES notation for (1R,2S)-1-amino-1-(4-iodophenyl)-5-methylhexan-2-ol?
The canonical SMILES for (1R,2S)-1-amino-1-(4-iodophenyl)-5-methylhexan-2-ol is CC(C)CC[C@H](O)[C@H](N)c1ccc(I)cc1.
What is the InChIKey of (1R,2S)-1-amino-1-(4-iodophenyl)-5-methylhexan-2-ol?
The InChIKey is BXXCFLUIHNOGAA-QWHCGFSZSA-N. The full InChI is InChI=1S/C13H20INO/c1-9(2)3-8-12(16)13(15)10-4-6-11(14)7-5-10/h4-7,9,12-13,16H,3,8,15H2,1-2H3/t12-,13+/m0/s1.
What are the key properties of (1R,2S)-1-amino-1-(4-iodophenyl)-5-methylhexan-2-ol?
(1R,2S)-1-amino-1-(4-iodophenyl)-5-methylhexan-2-ol has a molecular weight of 333.21 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-amino-1-(4-iodophenyl)-5-methylhexan-2-ol is sourced from PubChem (CID 171261951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).