2-N-[(2-bromophenyl)methyl]-2-N-methyl-1,3-benzoxazole-2,4-diamine

C15H14BrN3O — CID 79893264

IUPAC2-N-[(2-bromophenyl)methyl]-2-N-methyl-1,3-benzoxazole-2,4-diamine
SMILESCN(Cc1ccccc1Br)c1nc2c(N)cccc2o1
InChIInChI=1S/C15H14BrN3O/c1-19(9-10-5-2-3-6-11(10)16)15-18-14-12(17)7-4-8-13(14)20-15/h2-8H,9,17H2,1H3
InChIKeyWPYFQEAIYFJCAD-UHFFFAOYSA-N
MW332.20 g/mol
LogP3.81
Rot. Bonds3

About 2-N-[(2-bromophenyl)methyl]-2-N-methyl-1,3-benzoxazole-2,4-diamine

2-N-[(2-bromophenyl)methyl]-2-N-methyl-1,3-benzoxazole-2,4-diamine (PubChem CID 79893264) has the molecular formula C15H14BrN3O and a molecular weight of 332.20 g/mol. Its IUPAC name is 2-N-[(2-bromophenyl)methyl]-2-N-methyl-1,3-benzoxazole-2,4-diamine.

Molecular Properties

Compound Name2-N-[(2-bromophenyl)methyl]-2-N-methyl-1,3-benzoxazole-2,4-diamine
PubChem CID79893264
Molecular FormulaC15H14BrN3O
Molecular Weight332.20 g/mol
Exact Mass331.03
IUPAC Name2-N-[(2-bromophenyl)methyl]-2-N-methyl-1,3-benzoxazole-2,4-diamine
SMILESCN(Cc1ccccc1Br)c1nc2c(N)cccc2o1
InChIInChI=1S/C15H14BrN3O/c1-19(9-10-5-2-3-6-11(10)16)15-18-14-12(17)7-4-8-13(14)20-15/h2-8H,9,17H2,1H3
InChIKeyWPYFQEAIYFJCAD-UHFFFAOYSA-N
XLogP3.81
TPSA55.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.20
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-N-methyl-2-N-[(2-methylphenyl)methyl]-1,3-benzoxazole-2,4-diamine
CID 79891016
2-N-methyl-2-N-[(4-methylphenyl)methyl]-1,3-benzoxazole-2,4-diamine
CID 79891140
2-N-methyl-2-N-(2-methylsulfanylethyl)-1,3-benzoxazole-2,4-diamine
CID 112656777
2-N-[(2-bromophenyl)methyl]-2-N-methyl-1,3,4-oxadiazole-2,5-diamine
CID 103436798
2-N-methyl-2-N-propan-2-yl-1,3-benzoxazole-2,4-diamine
CID 79890300
2-N-methyl-2-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1,3-benzoxazole-2,4-diamine
CID 79892726
3-[[(4-amino-1,3-benzoxazol-2-yl)-methylamino]methyl]cyclobutan-1-ol
CID 79893540
3-[[(4-amino-1,3-benzoxazol-2-yl)-methylamino]methyl]benzonitrile
CID 79882591
2-N-[(2-bromophenyl)methyl]-2-N,3-dimethylbenzene-1,2-diamine
CID 113333707
2-N-methyl-2-N-(2-methylbutan-2-yl)-1,3-benzoxazole-2,4-diamine
CID 79893527
2-N-benzyl-2-N-cyclopropyl-1,3-benzoxazole-2,4-diamine
CID 79881970
6-bromo-N-[(2-bromophenyl)methyl]-N-methylpyridin-2-amine
CID 63962798

Frequently Asked Questions

What is the IUPAC name of 2-N-[(2-bromophenyl)methyl]-2-N-methyl-1,3-benzoxazole-2,4-diamine?
The IUPAC name of 2-N-[(2-bromophenyl)methyl]-2-N-methyl-1,3-benzoxazole-2,4-diamine (CID 79893264) is 2-N-[(2-bromophenyl)methyl]-2-N-methyl-1,3-benzoxazole-2,4-diamine.
What is the SMILES notation for 2-N-[(2-bromophenyl)methyl]-2-N-methyl-1,3-benzoxazole-2,4-diamine?
The canonical SMILES for 2-N-[(2-bromophenyl)methyl]-2-N-methyl-1,3-benzoxazole-2,4-diamine is CN(Cc1ccccc1Br)c1nc2c(N)cccc2o1.
What is the InChIKey of 2-N-[(2-bromophenyl)methyl]-2-N-methyl-1,3-benzoxazole-2,4-diamine?
The InChIKey is WPYFQEAIYFJCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3O/c1-19(9-10-5-2-3-6-11(10)16)15-18-14-12(17)7-4-8-13(14)20-15/h2-8H,9,17H2,1H3.
What are the key properties of 2-N-[(2-bromophenyl)methyl]-2-N-methyl-1,3-benzoxazole-2,4-diamine?
2-N-[(2-bromophenyl)methyl]-2-N-methyl-1,3-benzoxazole-2,4-diamine has a molecular weight of 332.20 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(2-bromophenyl)methyl]-2-N-methyl-1,3-benzoxazole-2,4-diamine is sourced from PubChem (CID 79893264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).