4-chloro-3-[[4-(1,3-oxazol-2-yl)anilino]methyl]aniline

C16H14ClN3O — CID 146269533

IUPAC4-chloro-3-[[4-(1,3-oxazol-2-yl)anilino]methyl]aniline
SMILESNc1ccc(Cl)c(CNc2ccc(-c3ncco3)cc2)c1
InChIInChI=1S/C16H14ClN3O/c17-15-6-3-13(18)9-12(15)10-20-14-4-1-11(2-5-14)16-19-7-8-21-16/h1-9,20H,10,18H2
InChIKeyDGFRDVJULPPUBA-UHFFFAOYSA-N
MW299.76 g/mol
LogP4.19
Rot. Bonds4

About 4-chloro-3-[[4-(1,3-oxazol-2-yl)anilino]methyl]aniline

4-chloro-3-[[4-(1,3-oxazol-2-yl)anilino]methyl]aniline (PubChem CID 146269533) has the molecular formula C16H14ClN3O and a molecular weight of 299.76 g/mol. Its IUPAC name is 4-chloro-3-[[4-(1,3-oxazol-2-yl)anilino]methyl]aniline.

Molecular Properties

Compound Name4-chloro-3-[[4-(1,3-oxazol-2-yl)anilino]methyl]aniline
PubChem CID146269533
Molecular FormulaC16H14ClN3O
Molecular Weight299.76 g/mol
Exact Mass299.08
IUPAC Name4-chloro-3-[[4-(1,3-oxazol-2-yl)anilino]methyl]aniline
SMILESNc1ccc(Cl)c(CNc2ccc(-c3ncco3)cc2)c1
InChIInChI=1S/C16H14ClN3O/c17-15-6-3-13(18)9-12(15)10-20-14-4-1-11(2-5-14)16-19-7-8-21-16/h1-9,20H,10,18H2
InChIKeyDGFRDVJULPPUBA-UHFFFAOYSA-N
XLogP4.19
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[4-(1,3-oxazol-2-yl)anilino]methyl]aniline?
The IUPAC name of 4-chloro-3-[[4-(1,3-oxazol-2-yl)anilino]methyl]aniline (CID 146269533) is 4-chloro-3-[[4-(1,3-oxazol-2-yl)anilino]methyl]aniline.
What is the SMILES notation for 4-chloro-3-[[4-(1,3-oxazol-2-yl)anilino]methyl]aniline?
The canonical SMILES for 4-chloro-3-[[4-(1,3-oxazol-2-yl)anilino]methyl]aniline is Nc1ccc(Cl)c(CNc2ccc(-c3ncco3)cc2)c1.
What is the InChIKey of 4-chloro-3-[[4-(1,3-oxazol-2-yl)anilino]methyl]aniline?
The InChIKey is DGFRDVJULPPUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O/c17-15-6-3-13(18)9-12(15)10-20-14-4-1-11(2-5-14)16-19-7-8-21-16/h1-9,20H,10,18H2.
What are the key properties of 4-chloro-3-[[4-(1,3-oxazol-2-yl)anilino]methyl]aniline?
4-chloro-3-[[4-(1,3-oxazol-2-yl)anilino]methyl]aniline has a molecular weight of 299.76 g/mol, XLogP of 4.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[[4-(1,3-oxazol-2-yl)anilino]methyl]aniline is sourced from PubChem (CID 146269533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).