(2S)-1-(3-bromo-4-iodoanilino)propan-2-ol

C9H11BrINO — CID 130499916

IUPAC(2S)-1-(3-bromo-4-iodoanilino)propan-2-ol
SMILESC[C@H](O)CNc1ccc(I)c(Br)c1
InChIInChI=1S/C9H11BrINO/c1-6(13)5-12-7-2-3-9(11)8(10)4-7/h2-4,6,12-13H,5H2,1H3/t6-/m0/s1
InChIKeyRQLYMOXCXHPCNY-LURJTMIESA-N
MW356.00 g/mol
LogP2.85
Rot. Bonds3

About (2S)-1-(3-bromo-4-iodoanilino)propan-2-ol

(2S)-1-(3-bromo-4-iodoanilino)propan-2-ol (PubChem CID 130499916) has the molecular formula C9H11BrINO and a molecular weight of 356.00 g/mol. Its IUPAC name is (2S)-1-(3-bromo-4-iodoanilino)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(3-bromo-4-iodoanilino)propan-2-ol
PubChem CID130499916
Molecular FormulaC9H11BrINO
Molecular Weight356.00 g/mol
Exact Mass354.91
IUPAC Name(2S)-1-(3-bromo-4-iodoanilino)propan-2-ol
SMILESC[C@H](O)CNc1ccc(I)c(Br)c1
InChIInChI=1S/C9H11BrINO/c1-6(13)5-12-7-2-3-9(11)8(10)4-7/h2-4,6,12-13H,5H2,1H3/t6-/m0/s1
InChIKeyRQLYMOXCXHPCNY-LURJTMIESA-N
XLogP2.85
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.00
LogP ≤ 52.85
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

1-(3-bromo-4-iodoanilino)butan-2-ol
CID 130499884
3-bromo-4-iodo-N-(2-phenylpropyl)aniline
CID 114261902
2-(3-bromo-4-iodoanilino)-N-butan-2-ylacetamide
CID 113230608
(2S)-1-(4-bromoanilino)propan-2-ol
CID 39247732
3-bromo-4-iodo-N-propylaniline
CID 130499837
1-(5-bromo-2-iodoanilino)propan-2-ol
CID 130499138
1-(2-bromo-4-iodoanilino)propan-2-ol
CID 126975658
(2S)-1-(3-methylanilino)propan-2-ol
CID 39236026
(2R)-1-(3-methylanilino)propan-2-ol
CID 39236024
2-bromo-N-(3-bromo-4-iodophenyl)propanamide
CID 130499859
(2S)-1-(4-methylanilino)propan-2-ol
CID 39236030
1-(3,5-dimethylanilino)propan-2-ol
CID 60886004

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-bromo-4-iodoanilino)propan-2-ol?
The IUPAC name of (2S)-1-(3-bromo-4-iodoanilino)propan-2-ol (CID 130499916) is (2S)-1-(3-bromo-4-iodoanilino)propan-2-ol.
What is the SMILES notation for (2S)-1-(3-bromo-4-iodoanilino)propan-2-ol?
The canonical SMILES for (2S)-1-(3-bromo-4-iodoanilino)propan-2-ol is C[C@H](O)CNc1ccc(I)c(Br)c1.
What is the InChIKey of (2S)-1-(3-bromo-4-iodoanilino)propan-2-ol?
The InChIKey is RQLYMOXCXHPCNY-LURJTMIESA-N. The full InChI is InChI=1S/C9H11BrINO/c1-6(13)5-12-7-2-3-9(11)8(10)4-7/h2-4,6,12-13H,5H2,1H3/t6-/m0/s1.
What are the key properties of (2S)-1-(3-bromo-4-iodoanilino)propan-2-ol?
(2S)-1-(3-bromo-4-iodoanilino)propan-2-ol has a molecular weight of 356.00 g/mol, XLogP of 2.85, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3-bromo-4-iodoanilino)propan-2-ol is sourced from PubChem (CID 130499916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).