1-(2-bromo-5-iodophenyl)-3-(1-methylimidazol-2-yl)propan-1-ol

C13H14BrIN2O — CID 114027282

IUPAC1-(2-bromo-5-iodophenyl)-3-(1-methylimidazol-2-yl)propan-1-ol
SMILESCn1ccnc1CCC(O)c1cc(I)ccc1Br
InChIInChI=1S/C13H14BrIN2O/c1-17-7-6-16-13(17)5-4-12(18)10-8-9(15)2-3-11(10)14/h2-3,6-8,12,18H,4-5H2,1H3
InChIKeyPHSJKLIHCPNMMW-UHFFFAOYSA-N
MW421.08 g/mol
LogP3.45
Rot. Bonds4

About 1-(2-bromo-5-iodophenyl)-3-(1-methylimidazol-2-yl)propan-1-ol

1-(2-bromo-5-iodophenyl)-3-(1-methylimidazol-2-yl)propan-1-ol (PubChem CID 114027282) has the molecular formula C13H14BrIN2O and a molecular weight of 421.08 g/mol. Its IUPAC name is 1-(2-bromo-5-iodophenyl)-3-(1-methylimidazol-2-yl)propan-1-ol.

Molecular Properties

Compound Name1-(2-bromo-5-iodophenyl)-3-(1-methylimidazol-2-yl)propan-1-ol
PubChem CID114027282
Molecular FormulaC13H14BrIN2O
Molecular Weight421.08 g/mol
Exact Mass419.93
IUPAC Name1-(2-bromo-5-iodophenyl)-3-(1-methylimidazol-2-yl)propan-1-ol
SMILESCn1ccnc1CCC(O)c1cc(I)ccc1Br
InChIInChI=1S/C13H14BrIN2O/c1-17-7-6-16-13(17)5-4-12(18)10-8-9(15)2-3-11(10)14/h2-3,6-8,12,18H,4-5H2,1H3
InChIKeyPHSJKLIHCPNMMW-UHFFFAOYSA-N
XLogP3.45
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.08
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromo-2-chlorophenyl)-3-(1-methylimidazol-2-yl)propan-1-ol
CID 114529322
1-(3,5-dibromophenyl)-3-(1-methylimidazol-2-yl)propan-1-ol
CID 107978722
1-(4-bromo-3,5-dimethylphenyl)-3-(1-methylimidazol-2-yl)propan-1-ol
CID 114529889
1-(3-bromo-4-methoxyphenyl)-3-(1-methylimidazol-2-yl)propan-1-ol
CID 114529049
1-(4-chloro-2-methoxyphenyl)-3-(1-methylimidazol-2-yl)propan-1-ol
CID 115837996
1-(4-bromo-2,6-difluorophenyl)-3-(1-methylimidazol-2-yl)propan-1-ol
CID 115837980
1-(3-chloro-4-iodophenyl)-3-(1-methylimidazol-2-yl)propan-1-ol
CID 103217155
3-(1-methylimidazol-2-yl)-1-pyridin-4-ylpropan-1-ol
CID 114529061
[1-(4-iodophenyl)-3-(1-methylimidazol-2-yl)propyl]hydrazine
CID 105340426
1-(4-aminophenyl)-3-(1-methylimidazol-2-yl)propan-1-ol
CID 106695562
1-(3-methoxy-4-pyridinyl)-3-(1-methylimidazol-2-yl)propan-1-ol
CID 105066465
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(1-methylimidazol-2-yl)propan-1-ol
CID 114529126

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-iodophenyl)-3-(1-methylimidazol-2-yl)propan-1-ol?
The IUPAC name of 1-(2-bromo-5-iodophenyl)-3-(1-methylimidazol-2-yl)propan-1-ol (CID 114027282) is 1-(2-bromo-5-iodophenyl)-3-(1-methylimidazol-2-yl)propan-1-ol.
What is the SMILES notation for 1-(2-bromo-5-iodophenyl)-3-(1-methylimidazol-2-yl)propan-1-ol?
The canonical SMILES for 1-(2-bromo-5-iodophenyl)-3-(1-methylimidazol-2-yl)propan-1-ol is Cn1ccnc1CCC(O)c1cc(I)ccc1Br.
What is the InChIKey of 1-(2-bromo-5-iodophenyl)-3-(1-methylimidazol-2-yl)propan-1-ol?
The InChIKey is PHSJKLIHCPNMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrIN2O/c1-17-7-6-16-13(17)5-4-12(18)10-8-9(15)2-3-11(10)14/h2-3,6-8,12,18H,4-5H2,1H3.
What are the key properties of 1-(2-bromo-5-iodophenyl)-3-(1-methylimidazol-2-yl)propan-1-ol?
1-(2-bromo-5-iodophenyl)-3-(1-methylimidazol-2-yl)propan-1-ol has a molecular weight of 421.08 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-iodophenyl)-3-(1-methylimidazol-2-yl)propan-1-ol is sourced from PubChem (CID 114027282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).