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

C13H14BrClN2O2 — CID 81308351

IUPACN-[[5-(4-bromo-3-chlorophenyl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ncoc1-c1ccc(Br)c(Cl)c1
InChIInChI=1S/C13H14BrClN2O2/c1-18-5-4-16-7-12-13(19-8-17-12)9-2-3-10(14)11(15)6-9/h2-3,6,8,16H,4-5,7H2,1H3
InChIKeyUIRIEEJVDNQHIW-UHFFFAOYSA-N
MW345.62 g/mol
LogP3.49
Rot. Bonds6

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

N-[[5-(4-bromo-3-chlorophenyl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine (PubChem CID 81308351) has the molecular formula C13H14BrClN2O2 and a molecular weight of 345.62 g/mol. Its IUPAC name is N-[[5-(4-bromo-3-chlorophenyl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[5-(4-bromo-3-chlorophenyl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine
PubChem CID81308351
Molecular FormulaC13H14BrClN2O2
Molecular Weight345.62 g/mol
Exact Mass343.99
IUPAC NameN-[[5-(4-bromo-3-chlorophenyl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ncoc1-c1ccc(Br)c(Cl)c1
InChIInChI=1S/C13H14BrClN2O2/c1-18-5-4-16-7-12-13(19-8-17-12)9-2-3-10(14)11(15)6-9/h2-3,6,8,16H,4-5,7H2,1H3
InChIKeyUIRIEEJVDNQHIW-UHFFFAOYSA-N
XLogP3.49
TPSA47.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.62
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-(2,5-dibromophenyl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine
CID 114376386
N-[[5-(4-tert-butylphenyl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine
CID 79148265
N-[[5-(3,5-dimethoxyphenyl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine
CID 79148458
N-[[5-(2-chloro-4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine
CID 106864643
N-[[5-(3-chloro-4-methylphenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine
CID 79145920
N-[[5-(3-chlorothiophen-2-yl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine
CID 80642183
2-methoxy-N-[[5-(3-propoxyphenyl)-1,3-oxazol-4-yl]methyl]ethanamine
CID 79148073
N-[(4-bromo-3-chlorophenyl)methyl]-2-methoxyethanamine
CID 81294847
2-methoxy-N-[[5-(3-propan-2-yloxyphenyl)-1,3-oxazol-4-yl]methyl]ethanamine
CID 79147968
N-[[5-(3-chloro-2-fluorophenyl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine
CID 81262930
2-methoxy-N-[[5-(2,4,6-trimethylphenyl)-1,3-oxazol-4-yl]methyl]ethanamine
CID 79145029
2-methoxy-N-[[5-(3-methoxythiophen-2-yl)-1,3-oxazol-4-yl]methyl]ethanamine
CID 81139424

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-bromo-3-chlorophenyl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[5-(4-bromo-3-chlorophenyl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine (CID 81308351) is N-[[5-(4-bromo-3-chlorophenyl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[5-(4-bromo-3-chlorophenyl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[5-(4-bromo-3-chlorophenyl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine is COCCNCc1ncoc1-c1ccc(Br)c(Cl)c1.
What is the InChIKey of N-[[5-(4-bromo-3-chlorophenyl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine?
The InChIKey is UIRIEEJVDNQHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClN2O2/c1-18-5-4-16-7-12-13(19-8-17-12)9-2-3-10(14)11(15)6-9/h2-3,6,8,16H,4-5,7H2,1H3.
What are the key properties of N-[[5-(4-bromo-3-chlorophenyl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine?
N-[[5-(4-bromo-3-chlorophenyl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine has a molecular weight of 345.62 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-bromo-3-chlorophenyl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 81308351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).