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

C13H20INO — CID 171264246

IUPAC(1R,2S)-1-amino-1-(2-iodophenyl)-5-methylhexan-2-ol
SMILESCC(C)CC[C@H](O)[C@H](N)c1ccccc1I
InChIInChI=1S/C13H20INO/c1-9(2)7-8-12(16)13(15)10-5-3-4-6-11(10)14/h3-6,9,12-13,16H,7-8,15H2,1-2H3/t12-,13+/m0/s1
InChIKeyUULSMVPHVHRZBC-QWHCGFSZSA-N
MW333.21 g/mol
LogP3.09
Rot. Bonds5

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

(1R,2S)-1-amino-1-(2-iodophenyl)-5-methylhexan-2-ol (PubChem CID 171264246) has the molecular formula C13H20INO and a molecular weight of 333.21 g/mol. Its IUPAC name is (1R,2S)-1-amino-1-(2-iodophenyl)-5-methylhexan-2-ol.

Molecular Properties

Compound Name(1R,2S)-1-amino-1-(2-iodophenyl)-5-methylhexan-2-ol
PubChem CID171264246
Molecular FormulaC13H20INO
Molecular Weight333.21 g/mol
Exact Mass333.06
IUPAC Name(1R,2S)-1-amino-1-(2-iodophenyl)-5-methylhexan-2-ol
SMILESCC(C)CC[C@H](O)[C@H](N)c1ccccc1I
InChIInChI=1S/C13H20INO/c1-9(2)7-8-12(16)13(15)10-5-3-4-6-11(10)14/h3-6,9,12-13,16H,7-8,15H2,1-2H3/t12-,13+/m0/s1
InChIKeyUULSMVPHVHRZBC-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

(1S,2R)-1-amino-1-(2-iodophenyl)butan-2-ol;hydrochloride
CID 171269904
(1S,2R)-1-amino-1-(2-iodophenyl)propan-2-ol;hydrochloride
CID 171269903
(1R,2S)-1-amino-1-(2-ethoxyphenyl)-5-methylhexan-2-ol
CID 171261737
2-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]benzonitrile
CID 171261657
(1R,2S)-1-amino-1-(2-iodophenyl)-3-methylbutan-2-ol
CID 130724635
(1S,2R)-1-amino-1-(2-tert-butylsulfanylphenyl)-5-methylhexan-2-ol;hydrochloride
CID 171271234
1-(2-iodophenyl)-5-methylhexan-1-ol
CID 115829982
(1S,2R)-1-amino-1-(2,3-dichlorophenyl)-5-methylhexan-2-ol;hydrochloride
CID 171268023
(1R,2S)-1-amino-5-methyl-1-(2-nitrophenyl)hexan-2-ol;hydrochloride
CID 171260885
(1R,2S)-1-amino-1-(4-iodophenyl)-5-methylhexan-2-ol
CID 171261951
(1S,2R)-1-amino-5-methyl-1-phenanthren-9-ylhexan-2-ol;hydrochloride
CID 171270487
(1S,2R)-1-amino-1-(2-fluoro-5-iodophenyl)-5-methylhexan-2-ol
CID 171271749

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-amino-1-(2-iodophenyl)-5-methylhexan-2-ol?
The IUPAC name of (1R,2S)-1-amino-1-(2-iodophenyl)-5-methylhexan-2-ol (CID 171264246) is (1R,2S)-1-amino-1-(2-iodophenyl)-5-methylhexan-2-ol.
What is the SMILES notation for (1R,2S)-1-amino-1-(2-iodophenyl)-5-methylhexan-2-ol?
The canonical SMILES for (1R,2S)-1-amino-1-(2-iodophenyl)-5-methylhexan-2-ol is CC(C)CC[C@H](O)[C@H](N)c1ccccc1I.
What is the InChIKey of (1R,2S)-1-amino-1-(2-iodophenyl)-5-methylhexan-2-ol?
The InChIKey is UULSMVPHVHRZBC-QWHCGFSZSA-N. The full InChI is InChI=1S/C13H20INO/c1-9(2)7-8-12(16)13(15)10-5-3-4-6-11(10)14/h3-6,9,12-13,16H,7-8,15H2,1-2H3/t12-,13+/m0/s1.
What are the key properties of (1R,2S)-1-amino-1-(2-iodophenyl)-5-methylhexan-2-ol?
(1R,2S)-1-amino-1-(2-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-(2-iodophenyl)-5-methylhexan-2-ol is sourced from PubChem (CID 171264246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).