4-bromo-1-N-(2-methyl-1,3-benzoxazol-5-yl)benzene-1,2-diamine

C14H12BrN3O — CID 115125331

IUPAC4-bromo-1-N-(2-methyl-1,3-benzoxazol-5-yl)benzene-1,2-diamine
SMILESCc1nc2cc(Nc3ccc(Br)cc3N)ccc2o1
InChIInChI=1S/C14H12BrN3O/c1-8-17-13-7-10(3-5-14(13)19-8)18-12-4-2-9(15)6-11(12)16/h2-7,18H,16H2,1H3
InChIKeyWHTOCUROMWARBT-UHFFFAOYSA-N
MW318.17 g/mol
LogP4.22
Rot. Bonds2

About 4-bromo-1-N-(2-methyl-1,3-benzoxazol-5-yl)benzene-1,2-diamine

4-bromo-1-N-(2-methyl-1,3-benzoxazol-5-yl)benzene-1,2-diamine (PubChem CID 115125331) has the molecular formula C14H12BrN3O and a molecular weight of 318.17 g/mol. Its IUPAC name is 4-bromo-1-N-(2-methyl-1,3-benzoxazol-5-yl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-1-N-(2-methyl-1,3-benzoxazol-5-yl)benzene-1,2-diamine
PubChem CID115125331
Molecular FormulaC14H12BrN3O
Molecular Weight318.17 g/mol
Exact Mass317.02
IUPAC Name4-bromo-1-N-(2-methyl-1,3-benzoxazol-5-yl)benzene-1,2-diamine
SMILESCc1nc2cc(Nc3ccc(Br)cc3N)ccc2o1
InChIInChI=1S/C14H12BrN3O/c1-8-17-13-7-10(3-5-14(13)19-8)18-12-4-2-9(15)6-11(12)16/h2-7,18H,16H2,1H3
InChIKeyWHTOCUROMWARBT-UHFFFAOYSA-N
XLogP4.22
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,5-dimethyl-2-N-(2-methyl-1,3-benzoxazol-5-yl)benzene-1,2-diamine
CID 115126647
4-fluoro-2-N-(2-methyl-1,3-benzoxazol-5-yl)benzene-1,2-diamine
CID 115124073
2-fluoro-4-N-(2-methyl-1,3-benzoxazol-5-yl)benzene-1,4-diamine
CID 115123777
N-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-1,3-benzoxazol-5-amine
CID 43093225
4-methyl-2-N-(2-methyl-1,3-benzoxazol-6-yl)benzene-1,2-diamine
CID 115126233
5-bromo-2-iodo-N-(2-methyl-1,3-benzoxazol-5-yl)benzamide
CID 34749993
N-[1-(5-bromo-2-fluorophenyl)ethyl]-2-methyl-1,3-benzoxazol-5-amine
CID 82964735
N-ethyl-2-methyl-1,3-benzoxazol-5-amine
CID 28676121
2-amino-5-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)benzamide
CID 62059208
4-bromo-1-N-(4-fluorophenyl)benzene-1,2-diamine
CID 43148755
4-bromo-1-N-(3,5-dichlorophenyl)benzene-1,2-diamine
CID 29066963
2-methyl-N-(4-methylsulfonyl-2-nitrophenyl)-1,3-benzoxazol-5-amine
CID 9339179

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-N-(2-methyl-1,3-benzoxazol-5-yl)benzene-1,2-diamine?
The IUPAC name of 4-bromo-1-N-(2-methyl-1,3-benzoxazol-5-yl)benzene-1,2-diamine (CID 115125331) is 4-bromo-1-N-(2-methyl-1,3-benzoxazol-5-yl)benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-1-N-(2-methyl-1,3-benzoxazol-5-yl)benzene-1,2-diamine?
The canonical SMILES for 4-bromo-1-N-(2-methyl-1,3-benzoxazol-5-yl)benzene-1,2-diamine is Cc1nc2cc(Nc3ccc(Br)cc3N)ccc2o1.
What is the InChIKey of 4-bromo-1-N-(2-methyl-1,3-benzoxazol-5-yl)benzene-1,2-diamine?
The InChIKey is WHTOCUROMWARBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3O/c1-8-17-13-7-10(3-5-14(13)19-8)18-12-4-2-9(15)6-11(12)16/h2-7,18H,16H2,1H3.
What are the key properties of 4-bromo-1-N-(2-methyl-1,3-benzoxazol-5-yl)benzene-1,2-diamine?
4-bromo-1-N-(2-methyl-1,3-benzoxazol-5-yl)benzene-1,2-diamine has a molecular weight of 318.17 g/mol, XLogP of 4.22, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-N-(2-methyl-1,3-benzoxazol-5-yl)benzene-1,2-diamine is sourced from PubChem (CID 115125331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).