1-[5-bromo-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine

C13H15BrN2OS — CID 106923285

IUPAC1-[5-bromo-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine
SMILESCc1nc(Sc2ccc(Br)cc2C(C)N)oc1C
InChIInChI=1S/C13H15BrN2OS/c1-7(15)11-6-10(14)4-5-12(11)18-13-16-8(2)9(3)17-13/h4-7H,15H2,1-3H3
InChIKeyKYDPGUIDTCPGDJ-UHFFFAOYSA-N
MW327.25 g/mol
LogP4.22
Rot. Bonds3

About 1-[5-bromo-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine

1-[5-bromo-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine (PubChem CID 106923285) has the molecular formula C13H15BrN2OS and a molecular weight of 327.25 g/mol. Its IUPAC name is 1-[5-bromo-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine.

Molecular Properties

Compound Name1-[5-bromo-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine
PubChem CID106923285
Molecular FormulaC13H15BrN2OS
Molecular Weight327.25 g/mol
Exact Mass326.01
IUPAC Name1-[5-bromo-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine
SMILESCc1nc(Sc2ccc(Br)cc2C(C)N)oc1C
InChIInChI=1S/C13H15BrN2OS/c1-7(15)11-6-10(14)4-5-12(11)18-13-16-8(2)9(3)17-13/h4-7H,15H2,1-3H3
InChIKeyKYDPGUIDTCPGDJ-UHFFFAOYSA-N
XLogP4.22
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.25
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-bromo-2-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]ethanamine
CID 82969994
(1R)-1-[3-chloro-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine
CID 106923297
1-[5-bromo-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine
CID 82969842
4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-(trifluoromethyl)aniline
CID 106921696
1-[5-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine
CID 82969401
N-[[4-bromo-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]methyl]-2-methoxyethanamine
CID 106926816
2-[(3-bromo-4-pyridinyl)sulfanyl]-4,5-dimethyl-1,3-oxazole
CID 106924225
1-(5-bromo-2-methylphenyl)ethanamine
CID 82647898
3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-[(1R)-1-hydroxyethyl]benzonitrile
CID 106927024
1-[5-bromo-2-(3-methylbutylsulfanyl)phenyl]ethanamine
CID 107750896
1-[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]-N-ethylethanamine
CID 106923251
1-(5-bromo-2-butylsulfanylphenyl)ethanamine
CID 82969612

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine?
The IUPAC name of 1-[5-bromo-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine (CID 106923285) is 1-[5-bromo-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine.
What is the SMILES notation for 1-[5-bromo-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine?
The canonical SMILES for 1-[5-bromo-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine is Cc1nc(Sc2ccc(Br)cc2C(C)N)oc1C.
What is the InChIKey of 1-[5-bromo-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine?
The InChIKey is KYDPGUIDTCPGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2OS/c1-7(15)11-6-10(14)4-5-12(11)18-13-16-8(2)9(3)17-13/h4-7H,15H2,1-3H3.
What are the key properties of 1-[5-bromo-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine?
1-[5-bromo-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine has a molecular weight of 327.25 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine is sourced from PubChem (CID 106923285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).