(1S,2S)-1-amino-1-(5-iodo-2-methylphenyl)propan-2-ol

C10H14INO — CID 130701477

IUPAC(1S,2S)-1-amino-1-(5-iodo-2-methylphenyl)propan-2-ol
SMILESCc1ccc(I)cc1[C@H](N)[C@H](C)O
InChIInChI=1S/C10H14INO/c1-6-3-4-8(11)5-9(6)10(12)7(2)13/h3-5,7,10,13H,12H2,1-2H3/t7-,10+/m0/s1
InChIKeyCTRKVCXQWLKBDF-OIBJUYFYSA-N
MW291.13 g/mol
LogP1.98
Rot. Bonds2

About (1S,2S)-1-amino-1-(5-iodo-2-methylphenyl)propan-2-ol

(1S,2S)-1-amino-1-(5-iodo-2-methylphenyl)propan-2-ol (PubChem CID 130701477) has the molecular formula C10H14INO and a molecular weight of 291.13 g/mol. Its IUPAC name is (1S,2S)-1-amino-1-(5-iodo-2-methylphenyl)propan-2-ol.

Molecular Properties

Compound Name(1S,2S)-1-amino-1-(5-iodo-2-methylphenyl)propan-2-ol
PubChem CID130701477
Molecular FormulaC10H14INO
Molecular Weight291.13 g/mol
Exact Mass291.01
IUPAC Name(1S,2S)-1-amino-1-(5-iodo-2-methylphenyl)propan-2-ol
SMILESCc1ccc(I)cc1[C@H](N)[C@H](C)O
InChIInChI=1S/C10H14INO/c1-6-3-4-8(11)5-9(6)10(12)7(2)13/h3-5,7,10,13H,12H2,1-2H3/t7-,10+/m0/s1
InChIKeyCTRKVCXQWLKBDF-OIBJUYFYSA-N
XLogP1.98
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.13
LogP ≤ 51.98
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)-1-(5-iodo-2-methylphenyl)-2-methylpropan-1-amine
CID 130782192
(1S,2R)-1-amino-1-(2-amino-5-iodophenyl)propan-2-ol
CID 131118871
3-[(1S)-1-amino-2-hydroxypropyl]-4-methylphenol
CID 131037954
2-(1-bromoethyl)-4-iodo-1-methylbenzene
CID 174765860
(1R,2R)-1-amino-1-(5-chloro-2-methylphenyl)propan-2-ol
CID 130778314
(1S,2R)-1-amino-1-(5-chloro-2-methylphenyl)propan-2-ol
CID 130742251
(1R,2S)-1-amino-1-(2-methylphenyl)propan-2-ol;hydrochloride
CID 171160087
2-[(1S,2R)-1-amino-2-hydroxypropyl]-4,6-diiodophenol
CID 130604734
2-(5-iodo-2-methylphenyl)propanoic acid
CID 57419648
3-amino-3-(5-iodo-2-methylphenyl)propanoic acid
CID 130043623
(1R,2R)-1-amino-1-(2,4-dimethylphenyl)propan-2-ol
CID 131023872
4-[(1S,2S)-1-amino-2-hydroxypropyl]-2,5-dimethylphenol
CID 130606708

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1-amino-1-(5-iodo-2-methylphenyl)propan-2-ol?
The IUPAC name of (1S,2S)-1-amino-1-(5-iodo-2-methylphenyl)propan-2-ol (CID 130701477) is (1S,2S)-1-amino-1-(5-iodo-2-methylphenyl)propan-2-ol.
What is the SMILES notation for (1S,2S)-1-amino-1-(5-iodo-2-methylphenyl)propan-2-ol?
The canonical SMILES for (1S,2S)-1-amino-1-(5-iodo-2-methylphenyl)propan-2-ol is Cc1ccc(I)cc1[C@H](N)[C@H](C)O.
What is the InChIKey of (1S,2S)-1-amino-1-(5-iodo-2-methylphenyl)propan-2-ol?
The InChIKey is CTRKVCXQWLKBDF-OIBJUYFYSA-N. The full InChI is InChI=1S/C10H14INO/c1-6-3-4-8(11)5-9(6)10(12)7(2)13/h3-5,7,10,13H,12H2,1-2H3/t7-,10+/m0/s1.
What are the key properties of (1S,2S)-1-amino-1-(5-iodo-2-methylphenyl)propan-2-ol?
(1S,2S)-1-amino-1-(5-iodo-2-methylphenyl)propan-2-ol has a molecular weight of 291.13 g/mol, XLogP of 1.98, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-1-amino-1-(5-iodo-2-methylphenyl)propan-2-ol is sourced from PubChem (CID 130701477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).