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

C14H13BrN2OS — CID 107167672

IUPACN-[1-(4-bromothiophen-2-yl)ethyl]-2-methyl-1,3-benzoxazol-5-amine
SMILESCc1nc2cc(NC(C)c3cc(Br)cs3)ccc2o1
InChIInChI=1S/C14H13BrN2OS/c1-8(14-5-10(15)7-19-14)16-11-3-4-13-12(6-11)17-9(2)18-13/h3-8,16H,1-2H3
InChIKeyMPLRBJPHSGMUIQ-UHFFFAOYSA-N
MW337.24 g/mol
LogP5.13
Rot. Bonds3

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

N-[1-(4-bromothiophen-2-yl)ethyl]-2-methyl-1,3-benzoxazol-5-amine (PubChem CID 107167672) has the molecular formula C14H13BrN2OS and a molecular weight of 337.24 g/mol. Its IUPAC name is N-[1-(4-bromothiophen-2-yl)ethyl]-2-methyl-1,3-benzoxazol-5-amine.

Molecular Properties

Compound NameN-[1-(4-bromothiophen-2-yl)ethyl]-2-methyl-1,3-benzoxazol-5-amine
PubChem CID107167672
Molecular FormulaC14H13BrN2OS
Molecular Weight337.24 g/mol
Exact Mass335.99
IUPAC NameN-[1-(4-bromothiophen-2-yl)ethyl]-2-methyl-1,3-benzoxazol-5-amine
SMILESCc1nc2cc(NC(C)c3cc(Br)cs3)ccc2o1
InChIInChI=1S/C14H13BrN2OS/c1-8(14-5-10(15)7-19-14)16-11-3-4-13-12(6-11)17-9(2)18-13/h3-8,16H,1-2H3
InChIKeyMPLRBJPHSGMUIQ-UHFFFAOYSA-N
XLogP5.13
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.24
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-N-[1-(1,3-thiazol-5-yl)ethyl]-1,3-benzoxazol-5-amine
CID 115917264
N-[1-(5-bromo-2-fluorophenyl)ethyl]-2-methyl-1,3-benzoxazol-5-amine
CID 82964735
N-[1-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-1,3-benzoxazol-5-amine
CID 43769785
2-methyl-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1,3-benzoxazol-5-amine
CID 47027516
N-[1-(4-ethylphenyl)ethyl]-2-methyl-1,3-benzoxazol-5-amine
CID 43110726
N-[1-(4-bromothiophen-2-yl)ethyl]-4-fluoro-3-methylaniline
CID 107354369
2-methyl-N-(2-methylpropyl)-1,3-benzoxazol-5-amine
CID 28675901
N-[1-(4-bromothiophen-2-yl)ethyl]-1H-indazol-6-amine
CID 107354219
N-[1-(5-bromothiophen-2-yl)ethyl]-2-ethyl-1,3-benzoxazol-5-amine
CID 61000799
2-bromo-N-(2-methyl-1,3-benzoxazol-5-yl)propanamide
CID 107903105
N-[1-(4-bromothiophen-2-yl)ethyl]-4-(trifluoromethoxy)aniline
CID 107353846
4-N-[1-(4-bromothiophen-2-yl)ethyl]-2-chloro-1-N,1-N-dimethylbenzene-1,4-diamine
CID 107354291

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromothiophen-2-yl)ethyl]-2-methyl-1,3-benzoxazol-5-amine?
The IUPAC name of N-[1-(4-bromothiophen-2-yl)ethyl]-2-methyl-1,3-benzoxazol-5-amine (CID 107167672) is N-[1-(4-bromothiophen-2-yl)ethyl]-2-methyl-1,3-benzoxazol-5-amine.
What is the SMILES notation for N-[1-(4-bromothiophen-2-yl)ethyl]-2-methyl-1,3-benzoxazol-5-amine?
The canonical SMILES for N-[1-(4-bromothiophen-2-yl)ethyl]-2-methyl-1,3-benzoxazol-5-amine is Cc1nc2cc(NC(C)c3cc(Br)cs3)ccc2o1.
What is the InChIKey of N-[1-(4-bromothiophen-2-yl)ethyl]-2-methyl-1,3-benzoxazol-5-amine?
The InChIKey is MPLRBJPHSGMUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2OS/c1-8(14-5-10(15)7-19-14)16-11-3-4-13-12(6-11)17-9(2)18-13/h3-8,16H,1-2H3.
What are the key properties of N-[1-(4-bromothiophen-2-yl)ethyl]-2-methyl-1,3-benzoxazol-5-amine?
N-[1-(4-bromothiophen-2-yl)ethyl]-2-methyl-1,3-benzoxazol-5-amine has a molecular weight of 337.24 g/mol, XLogP of 5.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromothiophen-2-yl)ethyl]-2-methyl-1,3-benzoxazol-5-amine is sourced from PubChem (CID 107167672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).