4-[(6-chloro-1,3-benzoxazol-2-yl)methyl]aniline

C14H11ClN2O — CID 81434208

IUPAC4-[(6-chloro-1,3-benzoxazol-2-yl)methyl]aniline
SMILESNc1ccc(Cc2nc3ccc(Cl)cc3o2)cc1
InChIInChI=1S/C14H11ClN2O/c15-10-3-6-12-13(8-10)18-14(17-12)7-9-1-4-11(16)5-2-9/h1-6,8H,7,16H2
InChIKeyMKBBKDOBDCMGIS-UHFFFAOYSA-N
MW258.71 g/mol
LogP3.65
Rot. Bonds2

About 4-[(6-chloro-1,3-benzoxazol-2-yl)methyl]aniline

4-[(6-chloro-1,3-benzoxazol-2-yl)methyl]aniline (PubChem CID 81434208) has the molecular formula C14H11ClN2O and a molecular weight of 258.71 g/mol. Its IUPAC name is 4-[(6-chloro-1,3-benzoxazol-2-yl)methyl]aniline.

Molecular Properties

Compound Name4-[(6-chloro-1,3-benzoxazol-2-yl)methyl]aniline
PubChem CID81434208
Molecular FormulaC14H11ClN2O
Molecular Weight258.71 g/mol
Exact Mass258.06
IUPAC Name4-[(6-chloro-1,3-benzoxazol-2-yl)methyl]aniline
SMILESNc1ccc(Cc2nc3ccc(Cl)cc3o2)cc1
InChIInChI=1S/C14H11ClN2O/c15-10-3-6-12-13(8-10)18-14(17-12)7-9-1-4-11(16)5-2-9/h1-6,8H,7,16H2
InChIKeyMKBBKDOBDCMGIS-UHFFFAOYSA-N
XLogP3.65
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.71
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-1,3-benzoxazol-2-yl)methyl]aniline?
The IUPAC name of 4-[(6-chloro-1,3-benzoxazol-2-yl)methyl]aniline (CID 81434208) is 4-[(6-chloro-1,3-benzoxazol-2-yl)methyl]aniline.
What is the SMILES notation for 4-[(6-chloro-1,3-benzoxazol-2-yl)methyl]aniline?
The canonical SMILES for 4-[(6-chloro-1,3-benzoxazol-2-yl)methyl]aniline is Nc1ccc(Cc2nc3ccc(Cl)cc3o2)cc1.
What is the InChIKey of 4-[(6-chloro-1,3-benzoxazol-2-yl)methyl]aniline?
The InChIKey is MKBBKDOBDCMGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O/c15-10-3-6-12-13(8-10)18-14(17-12)7-9-1-4-11(16)5-2-9/h1-6,8H,7,16H2.
What are the key properties of 4-[(6-chloro-1,3-benzoxazol-2-yl)methyl]aniline?
4-[(6-chloro-1,3-benzoxazol-2-yl)methyl]aniline has a molecular weight of 258.71 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-1,3-benzoxazol-2-yl)methyl]aniline is sourced from PubChem (CID 81434208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).