1-[[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]amino]-3-chloropropan-2-ol

C16H14BrClN2O2 — CID 168638674

IUPAC1-[[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]amino]-3-chloropropan-2-ol
SMILESOC(CCl)CNc1ccc2oc(-c3ccccc3Br)nc2c1
InChIInChI=1S/C16H14BrClN2O2/c17-13-4-2-1-3-12(13)16-20-14-7-10(5-6-15(14)22-16)19-9-11(21)8-18/h1-7,11,19,21H,8-9H2
InChIKeyXNNTVZINYABYAE-UHFFFAOYSA-N
MW381.66 g/mol
LogP4.27
Rot. Bonds5

About 1-[[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]amino]-3-chloropropan-2-ol

1-[[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]amino]-3-chloropropan-2-ol (PubChem CID 168638674) has the molecular formula C16H14BrClN2O2 and a molecular weight of 381.66 g/mol. Its IUPAC name is 1-[[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]amino]-3-chloropropan-2-ol.

Molecular Properties

Compound Name1-[[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]amino]-3-chloropropan-2-ol
PubChem CID168638674
Molecular FormulaC16H14BrClN2O2
Molecular Weight381.66 g/mol
Exact Mass379.99
IUPAC Name1-[[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]amino]-3-chloropropan-2-ol
SMILESOC(CCl)CNc1ccc2oc(-c3ccccc3Br)nc2c1
InChIInChI=1S/C16H14BrClN2O2/c17-13-4-2-1-3-12(13)16-20-14-7-10(5-6-15(14)22-16)19-9-11(21)8-18/h1-7,11,19,21H,8-9H2
InChIKeyXNNTVZINYABYAE-UHFFFAOYSA-N
XLogP4.27
TPSA58.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.66
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-3-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]amino]propan-2-ol
CID 168638675
1-chloro-3-[3-(5-chloro-1,3-benzoxazol-2-yl)anilino]propan-2-ol
CID 168639347
N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-3,4-dichlorobenzamide
CID 3998301
N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]benzenesulfonamide
CID 2275559
3-bromo-N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-4-chlorobenzamide
CID 155511738
3-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]amino]propane-1,2-diol
CID 168595682
3-[[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559260
1-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)anilino]-3-chloropropan-2-ol
CID 168638504
N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-3-chloro-4-methylbenzamide
CID 23731964
N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-3-methylbenzamide
CID 1048657
N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide
CID 17318840
N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-3-chloro-1-benzothiophene-2-carboxamide
CID 2274949

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]amino]-3-chloropropan-2-ol?
The IUPAC name of 1-[[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]amino]-3-chloropropan-2-ol (CID 168638674) is 1-[[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]amino]-3-chloropropan-2-ol.
What is the SMILES notation for 1-[[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]amino]-3-chloropropan-2-ol?
The canonical SMILES for 1-[[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]amino]-3-chloropropan-2-ol is OC(CCl)CNc1ccc2oc(-c3ccccc3Br)nc2c1.
What is the InChIKey of 1-[[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]amino]-3-chloropropan-2-ol?
The InChIKey is XNNTVZINYABYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClN2O2/c17-13-4-2-1-3-12(13)16-20-14-7-10(5-6-15(14)22-16)19-9-11(21)8-18/h1-7,11,19,21H,8-9H2.
What are the key properties of 1-[[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]amino]-3-chloropropan-2-ol?
1-[[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]amino]-3-chloropropan-2-ol has a molecular weight of 381.66 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]amino]-3-chloropropan-2-ol is sourced from PubChem (CID 168638674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).