1-chloro-3-[3-(5-chloro-1,3-benzoxazol-2-yl)anilino]propan-2-ol

C16H14Cl2N2O2 — CID 168639347

IUPAC1-chloro-3-[3-(5-chloro-1,3-benzoxazol-2-yl)anilino]propan-2-ol
SMILESOC(CCl)CNc1cccc(-c2nc3cc(Cl)ccc3o2)c1
InChIInChI=1S/C16H14Cl2N2O2/c17-8-13(21)9-19-12-3-1-2-10(6-12)16-20-14-7-11(18)4-5-15(14)22-16/h1-7,13,19,21H,8-9H2
InChIKeyIRRJRAGUDRYKSM-UHFFFAOYSA-N
MW337.21 g/mol
LogP4.16
Rot. Bonds5

About 1-chloro-3-[3-(5-chloro-1,3-benzoxazol-2-yl)anilino]propan-2-ol

1-chloro-3-[3-(5-chloro-1,3-benzoxazol-2-yl)anilino]propan-2-ol (PubChem CID 168639347) has the molecular formula C16H14Cl2N2O2 and a molecular weight of 337.21 g/mol. Its IUPAC name is 1-chloro-3-[3-(5-chloro-1,3-benzoxazol-2-yl)anilino]propan-2-ol.

Molecular Properties

Compound Name1-chloro-3-[3-(5-chloro-1,3-benzoxazol-2-yl)anilino]propan-2-ol
PubChem CID168639347
Molecular FormulaC16H14Cl2N2O2
Molecular Weight337.21 g/mol
Exact Mass336.04
IUPAC Name1-chloro-3-[3-(5-chloro-1,3-benzoxazol-2-yl)anilino]propan-2-ol
SMILESOC(CCl)CNc1cccc(-c2nc3cc(Cl)ccc3o2)c1
InChIInChI=1S/C16H14Cl2N2O2/c17-8-13(21)9-19-12-3-1-2-10(6-12)16-20-14-7-11(18)4-5-15(14)22-16/h1-7,13,19,21H,8-9H2
InChIKeyIRRJRAGUDRYKSM-UHFFFAOYSA-N
XLogP4.16
TPSA58.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.21
LogP ≤ 54.16
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
3-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]amino]propane-1,2-diol
CID 168595682
N-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]formamide
CID 168652707
1-[[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]amino]-3-chloropropan-2-ol
CID 168638674
N-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]furan-2-carboxamide
CID 17296967
1-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)anilino]-3-chloropropan-2-ol
CID 168638504
2-benzylsulfanyl-N-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]propanamide
CID 17362953
N-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-3,4-dimethylbenzamide
CID 1116351
3-[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]amino]propane-1,2-diol
CID 168596344
N-ethyl-3-(5-ethyl-1,3-benzoxazol-2-yl)aniline
CID 91677714
N-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]oxolane-2-carboxamide
CID 2976279
5-chloro-2-(3-pyrrol-1-ylphenyl)-1,3-benzoxazole
CID 91677456

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[3-(5-chloro-1,3-benzoxazol-2-yl)anilino]propan-2-ol?
The IUPAC name of 1-chloro-3-[3-(5-chloro-1,3-benzoxazol-2-yl)anilino]propan-2-ol (CID 168639347) is 1-chloro-3-[3-(5-chloro-1,3-benzoxazol-2-yl)anilino]propan-2-ol.
What is the SMILES notation for 1-chloro-3-[3-(5-chloro-1,3-benzoxazol-2-yl)anilino]propan-2-ol?
The canonical SMILES for 1-chloro-3-[3-(5-chloro-1,3-benzoxazol-2-yl)anilino]propan-2-ol is OC(CCl)CNc1cccc(-c2nc3cc(Cl)ccc3o2)c1.
What is the InChIKey of 1-chloro-3-[3-(5-chloro-1,3-benzoxazol-2-yl)anilino]propan-2-ol?
The InChIKey is IRRJRAGUDRYKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N2O2/c17-8-13(21)9-19-12-3-1-2-10(6-12)16-20-14-7-11(18)4-5-15(14)22-16/h1-7,13,19,21H,8-9H2.
What are the key properties of 1-chloro-3-[3-(5-chloro-1,3-benzoxazol-2-yl)anilino]propan-2-ol?
1-chloro-3-[3-(5-chloro-1,3-benzoxazol-2-yl)anilino]propan-2-ol has a molecular weight of 337.21 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[3-(5-chloro-1,3-benzoxazol-2-yl)anilino]propan-2-ol is sourced from PubChem (CID 168639347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).