2-N-[(4-bromothiophen-2-yl)methyl]-2-N-methyl-1,3-benzoxazole-2,5-diamine

C13H12BrN3OS — CID 79890501

IUPAC2-N-[(4-bromothiophen-2-yl)methyl]-2-N-methyl-1,3-benzoxazole-2,5-diamine
SMILESCN(Cc1cc(Br)cs1)c1nc2cc(N)ccc2o1
InChIInChI=1S/C13H12BrN3OS/c1-17(6-10-4-8(14)7-19-10)13-16-11-5-9(15)2-3-12(11)18-13/h2-5,7H,6,15H2,1H3
InChIKeyGBFYGIMXDDQMKR-UHFFFAOYSA-N
MW338.23 g/mol
LogP3.87
Rot. Bonds3

About 2-N-[(4-bromothiophen-2-yl)methyl]-2-N-methyl-1,3-benzoxazole-2,5-diamine

2-N-[(4-bromothiophen-2-yl)methyl]-2-N-methyl-1,3-benzoxazole-2,5-diamine (PubChem CID 79890501) has the molecular formula C13H12BrN3OS and a molecular weight of 338.23 g/mol. Its IUPAC name is 2-N-[(4-bromothiophen-2-yl)methyl]-2-N-methyl-1,3-benzoxazole-2,5-diamine.

Molecular Properties

Compound Name2-N-[(4-bromothiophen-2-yl)methyl]-2-N-methyl-1,3-benzoxazole-2,5-diamine
PubChem CID79890501
Molecular FormulaC13H12BrN3OS
Molecular Weight338.23 g/mol
Exact Mass336.99
IUPAC Name2-N-[(4-bromothiophen-2-yl)methyl]-2-N-methyl-1,3-benzoxazole-2,5-diamine
SMILESCN(Cc1cc(Br)cs1)c1nc2cc(N)ccc2o1
InChIInChI=1S/C13H12BrN3OS/c1-17(6-10-4-8(14)7-19-10)13-16-11-5-9(15)2-3-12(11)18-13/h2-5,7H,6,15H2,1H3
InChIKeyGBFYGIMXDDQMKR-UHFFFAOYSA-N
XLogP3.87
TPSA55.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.23
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(5-amino-1,3-benzoxazol-2-yl)-methylamino]-2-methylpropan-2-ol
CID 79890676
2-N-(cyclohexylmethyl)-2-N-methyl-1,3-benzoxazole-2,5-diamine
CID 79890340
2-N-methyl-2-N-(3-methylbutan-2-yl)-1,3-benzoxazole-2,5-diamine
CID 79885359
2-N-methyl-2-N-phenyl-1,3-benzoxazole-2,5-diamine
CID 79885344
2-N-butan-2-yl-2-N-ethyl-1,3-benzoxazole-2,5-diamine
CID 79884734
2-N-(3,3-dimethylbutan-2-yl)-2-N-methyl-1,3-benzoxazole-2,5-diamine
CID 79891032
2-N-methyl-2-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-2,6-diamine
CID 79890561
2-N-(2-methylpropyl)-2-N-pentan-3-yl-1,3-benzoxazole-2,5-diamine
CID 79891209
2-N-methyl-2-N-[(1-methylpyrrolidin-3-yl)methyl]-1,3-benzoxazole-2,5-diamine;hydrochloride
CID 68773535
4-(1-aminoethyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methyl-1,3-thiazol-2-amine
CID 64543755
2-N-(4-ethylcyclohexyl)-2-N-methyl-1,3-benzoxazole-2,5-diamine
CID 79890644
4-N-[(4-bromothiophen-2-yl)methyl]-4-N-methyl-2-methylsulfanylpyrimidine-4,6-diamine
CID 80805934

Frequently Asked Questions

What is the IUPAC name of 2-N-[(4-bromothiophen-2-yl)methyl]-2-N-methyl-1,3-benzoxazole-2,5-diamine?
The IUPAC name of 2-N-[(4-bromothiophen-2-yl)methyl]-2-N-methyl-1,3-benzoxazole-2,5-diamine (CID 79890501) is 2-N-[(4-bromothiophen-2-yl)methyl]-2-N-methyl-1,3-benzoxazole-2,5-diamine.
What is the SMILES notation for 2-N-[(4-bromothiophen-2-yl)methyl]-2-N-methyl-1,3-benzoxazole-2,5-diamine?
The canonical SMILES for 2-N-[(4-bromothiophen-2-yl)methyl]-2-N-methyl-1,3-benzoxazole-2,5-diamine is CN(Cc1cc(Br)cs1)c1nc2cc(N)ccc2o1.
What is the InChIKey of 2-N-[(4-bromothiophen-2-yl)methyl]-2-N-methyl-1,3-benzoxazole-2,5-diamine?
The InChIKey is GBFYGIMXDDQMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3OS/c1-17(6-10-4-8(14)7-19-10)13-16-11-5-9(15)2-3-12(11)18-13/h2-5,7H,6,15H2,1H3.
What are the key properties of 2-N-[(4-bromothiophen-2-yl)methyl]-2-N-methyl-1,3-benzoxazole-2,5-diamine?
2-N-[(4-bromothiophen-2-yl)methyl]-2-N-methyl-1,3-benzoxazole-2,5-diamine has a molecular weight of 338.23 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(4-bromothiophen-2-yl)methyl]-2-N-methyl-1,3-benzoxazole-2,5-diamine is sourced from PubChem (CID 79890501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).