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

C15H19BrN2O2S — CID 106926816

IUPACN-[[4-bromo-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccc(Br)cc1Sc1nc(C)c(C)o1
InChIInChI=1S/C15H19BrN2O2S/c1-10-11(2)20-15(18-10)21-14-8-13(16)5-4-12(14)9-17-6-7-19-3/h4-5,8,17H,6-7,9H2,1-3H3
InChIKeyWTEBGAVJAVDCKG-UHFFFAOYSA-N
MW371.30 g/mol
LogP3.94
Rot. Bonds7

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

N-[[4-bromo-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]methyl]-2-methoxyethanamine (PubChem CID 106926816) has the molecular formula C15H19BrN2O2S and a molecular weight of 371.30 g/mol. Its IUPAC name is N-[[4-bromo-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[4-bromo-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]methyl]-2-methoxyethanamine
PubChem CID106926816
Molecular FormulaC15H19BrN2O2S
Molecular Weight371.30 g/mol
Exact Mass370.04
IUPAC NameN-[[4-bromo-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccc(Br)cc1Sc1nc(C)c(C)o1
InChIInChI=1S/C15H19BrN2O2S/c1-10-11(2)20-15(18-10)21-14-8-13(16)5-4-12(14)9-17-6-7-19-3/h4-5,8,17H,6-7,9H2,1-3H3
InChIKeyWTEBGAVJAVDCKG-UHFFFAOYSA-N
XLogP3.94
TPSA47.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.30
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-chloro-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]methyl]-2-methoxyethanamine
CID 106926720
N-[[4-bromo-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]methyl]-2-methoxyethanamine
CID 63806351
N-[[4-bromo-2-(4-fluorophenyl)sulfanylphenyl]methyl]-2-methoxyethanamine
CID 63805089
N-[[4-bromo-2-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]-2-methoxyethanamine
CID 63806437
N-[[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]methyl]propan-1-amine
CID 106926798
3-[5-bromo-2-[(2-methoxyethylamino)methyl]phenyl]sulfanylbutan-2-ol
CID 107772227
N-[[6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-pyridinyl]methyl]-2-methoxyethanamine
CID 106926746
N'-[(2,4-dibromophenyl)methyl]-N-(2-methoxyethyl)ethane-1,2-diamine
CID 107938729
N-[[4-bromo-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]methyl]ethanamine
CID 63809489
N-[[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-fluorophenyl]methyl]propan-1-amine
CID 106926785
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-methoxyethanamine
CID 43220291
1-[5-bromo-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine
CID 106923285

Frequently Asked Questions

What is the IUPAC name of N-[[4-bromo-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[4-bromo-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]methyl]-2-methoxyethanamine (CID 106926816) is N-[[4-bromo-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[4-bromo-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[4-bromo-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]methyl]-2-methoxyethanamine is COCCNCc1ccc(Br)cc1Sc1nc(C)c(C)o1.
What is the InChIKey of N-[[4-bromo-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]methyl]-2-methoxyethanamine?
The InChIKey is WTEBGAVJAVDCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O2S/c1-10-11(2)20-15(18-10)21-14-8-13(16)5-4-12(14)9-17-6-7-19-3/h4-5,8,17H,6-7,9H2,1-3H3.
What are the key properties of N-[[4-bromo-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]methyl]-2-methoxyethanamine?
N-[[4-bromo-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]methyl]-2-methoxyethanamine has a molecular weight of 371.30 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-bromo-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 106926816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).