4-[(7-bromo-5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]aniline

C16H15BrN2O — CID 54858900

IUPAC4-[(7-bromo-5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]aniline
SMILESCc1cc2nc(Cc3ccc(N)cc3)oc2c(Br)c1C
InChIInChI=1S/C16H15BrN2O/c1-9-7-13-16(15(17)10(9)2)20-14(19-13)8-11-3-5-12(18)6-4-11/h3-7H,8,18H2,1-2H3
InChIKeyBWQDUDUOSJHRSI-UHFFFAOYSA-N
MW331.21 g/mol
LogP4.38
Rot. Bonds2

About 4-[(7-bromo-5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]aniline

4-[(7-bromo-5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]aniline (PubChem CID 54858900) has the molecular formula C16H15BrN2O and a molecular weight of 331.21 g/mol. Its IUPAC name is 4-[(7-bromo-5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]aniline.

Molecular Properties

Compound Name4-[(7-bromo-5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]aniline
PubChem CID54858900
Molecular FormulaC16H15BrN2O
Molecular Weight331.21 g/mol
Exact Mass330.04
IUPAC Name4-[(7-bromo-5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]aniline
SMILESCc1cc2nc(Cc3ccc(N)cc3)oc2c(Br)c1C
InChIInChI=1S/C16H15BrN2O/c1-9-7-13-16(15(17)10(9)2)20-14(19-13)8-11-3-5-12(18)6-4-11/h3-7H,8,18H2,1-2H3
InChIKeyBWQDUDUOSJHRSI-UHFFFAOYSA-N
XLogP4.38
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 54.38
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-[(7-bromo-5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]aniline?
The IUPAC name of 4-[(7-bromo-5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]aniline (CID 54858900) is 4-[(7-bromo-5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]aniline.
What is the SMILES notation for 4-[(7-bromo-5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]aniline?
The canonical SMILES for 4-[(7-bromo-5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]aniline is Cc1cc2nc(Cc3ccc(N)cc3)oc2c(Br)c1C.
What is the InChIKey of 4-[(7-bromo-5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]aniline?
The InChIKey is BWQDUDUOSJHRSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O/c1-9-7-13-16(15(17)10(9)2)20-14(19-13)8-11-3-5-12(18)6-4-11/h3-7H,8,18H2,1-2H3.
What are the key properties of 4-[(7-bromo-5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]aniline?
4-[(7-bromo-5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]aniline has a molecular weight of 331.21 g/mol, XLogP of 4.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-bromo-5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]aniline is sourced from PubChem (CID 54858900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).