N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-methyl-1,3-benzoxazol-5-amine

C14H13BrN2OS — CID 102831114

IUPACN-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-methyl-1,3-benzoxazol-5-amine
SMILESCc1nc2cc(NCc3cc(Br)c(C)s3)ccc2o1
InChIInChI=1S/C14H13BrN2OS/c1-8-12(15)6-11(19-8)7-16-10-3-4-14-13(5-10)17-9(2)18-14/h3-6,16H,7H2,1-2H3
InChIKeyGTLLIIHZRSJDQW-UHFFFAOYSA-N
MW337.24 g/mol
LogP4.88
Rot. Bonds3

About N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-methyl-1,3-benzoxazol-5-amine

N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-methyl-1,3-benzoxazol-5-amine (PubChem CID 102831114) has the molecular formula C14H13BrN2OS and a molecular weight of 337.24 g/mol. Its IUPAC name is N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-methyl-1,3-benzoxazol-5-amine.

Molecular Properties

Compound NameN-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-methyl-1,3-benzoxazol-5-amine
PubChem CID102831114
Molecular FormulaC14H13BrN2OS
Molecular Weight337.24 g/mol
Exact Mass335.99
IUPAC NameN-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-methyl-1,3-benzoxazol-5-amine
SMILESCc1nc2cc(NCc3cc(Br)c(C)s3)ccc2o1
InChIInChI=1S/C14H13BrN2OS/c1-8-12(15)6-11(19-8)7-16-10-3-4-14-13(5-10)17-9(2)18-14/h3-6,16H,7H2,1-2H3
InChIKeyGTLLIIHZRSJDQW-UHFFFAOYSA-N
XLogP4.88
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.24
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(5-bromothiophen-2-yl)methyl]-2-methyl-1,3-benzoxazol-5-amine
CID 28676136
4-bromo-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-methylaniline
CID 102830288
N-ethyl-2-methyl-1,3-benzoxazol-5-amine
CID 28676121
2-methyl-N-[[4-(methylamino)phenyl]methyl]-1,3-benzoxazol-5-amine
CID 115212658
N-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-1,3-benzoxazol-5-amine
CID 43093225
5-[[(2-methyl-1,3-benzoxazol-5-yl)amino]methyl]thiophene-3-carbonitrile
CID 79553695
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1H-indazol-5-amine
CID 102832434
2-methyl-N-(2-methylpropyl)-1,3-benzoxazol-5-amine
CID 28675901
4-[[(2-methyl-1,3-benzoxazol-5-yl)amino]methyl]benzene-1,3-diol
CID 28675939
5-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-N,2-N-dimethylpyridine-2,5-diamine
CID 102832425
6-[[(2-methyl-1,3-benzoxazol-5-yl)amino]methyl]pyridin-3-ol
CID 79775669
N'-(2-methyl-1,3-benzoxazol-5-yl)butane-1,4-diamine
CID 115201041

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-methyl-1,3-benzoxazol-5-amine?
The IUPAC name of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-methyl-1,3-benzoxazol-5-amine (CID 102831114) is N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-methyl-1,3-benzoxazol-5-amine.
What is the SMILES notation for N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-methyl-1,3-benzoxazol-5-amine?
The canonical SMILES for N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-methyl-1,3-benzoxazol-5-amine is Cc1nc2cc(NCc3cc(Br)c(C)s3)ccc2o1.
What is the InChIKey of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-methyl-1,3-benzoxazol-5-amine?
The InChIKey is GTLLIIHZRSJDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2OS/c1-8-12(15)6-11(19-8)7-16-10-3-4-14-13(5-10)17-9(2)18-14/h3-6,16H,7H2,1-2H3.
What are the key properties of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-methyl-1,3-benzoxazol-5-amine?
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-methyl-1,3-benzoxazol-5-amine has a molecular weight of 337.24 g/mol, XLogP of 4.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-methyl-1,3-benzoxazol-5-amine is sourced from PubChem (CID 102831114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).