2-N-[(2-chlorophenyl)methyl]-1,3-benzoxazole-2,6-diamine

C14H12ClN3O — CID 79890765

IUPAC2-N-[(2-chlorophenyl)methyl]-1,3-benzoxazole-2,6-diamine
SMILESNc1ccc2nc(NCc3ccccc3Cl)oc2c1
InChIInChI=1S/C14H12ClN3O/c15-11-4-2-1-3-9(11)8-17-14-18-12-6-5-10(16)7-13(12)19-14/h1-7H,8,16H2,(H,17,18)
InChIKeyOOMAEYFDQQXDEZ-UHFFFAOYSA-N
MW273.72 g/mol
LogP3.68
Rot. Bonds3

About 2-N-[(2-chlorophenyl)methyl]-1,3-benzoxazole-2,6-diamine

2-N-[(2-chlorophenyl)methyl]-1,3-benzoxazole-2,6-diamine (PubChem CID 79890765) has the molecular formula C14H12ClN3O and a molecular weight of 273.72 g/mol. Its IUPAC name is 2-N-[(2-chlorophenyl)methyl]-1,3-benzoxazole-2,6-diamine.

Molecular Properties

Compound Name2-N-[(2-chlorophenyl)methyl]-1,3-benzoxazole-2,6-diamine
PubChem CID79890765
Molecular FormulaC14H12ClN3O
Molecular Weight273.72 g/mol
Exact Mass273.07
IUPAC Name2-N-[(2-chlorophenyl)methyl]-1,3-benzoxazole-2,6-diamine
SMILESNc1ccc2nc(NCc3ccccc3Cl)oc2c1
InChIInChI=1S/C14H12ClN3O/c15-11-4-2-1-3-9(11)8-17-14-18-12-6-5-10(16)7-13(12)19-14/h1-7H,8,16H2,(H,17,18)
InChIKeyOOMAEYFDQQXDEZ-UHFFFAOYSA-N
XLogP3.68
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 53.68
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 2-N-[(2-chlorophenyl)methyl]-1,3-benzoxazole-2,6-diamine?
The IUPAC name of 2-N-[(2-chlorophenyl)methyl]-1,3-benzoxazole-2,6-diamine (CID 79890765) is 2-N-[(2-chlorophenyl)methyl]-1,3-benzoxazole-2,6-diamine.
What is the SMILES notation for 2-N-[(2-chlorophenyl)methyl]-1,3-benzoxazole-2,6-diamine?
The canonical SMILES for 2-N-[(2-chlorophenyl)methyl]-1,3-benzoxazole-2,6-diamine is Nc1ccc2nc(NCc3ccccc3Cl)oc2c1.
What is the InChIKey of 2-N-[(2-chlorophenyl)methyl]-1,3-benzoxazole-2,6-diamine?
The InChIKey is OOMAEYFDQQXDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O/c15-11-4-2-1-3-9(11)8-17-14-18-12-6-5-10(16)7-13(12)19-14/h1-7H,8,16H2,(H,17,18).
What are the key properties of 2-N-[(2-chlorophenyl)methyl]-1,3-benzoxazole-2,6-diamine?
2-N-[(2-chlorophenyl)methyl]-1,3-benzoxazole-2,6-diamine has a molecular weight of 273.72 g/mol, XLogP of 3.68, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(2-chlorophenyl)methyl]-1,3-benzoxazole-2,6-diamine is sourced from PubChem (CID 79890765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).