2-[5-[(4-bromophenyl)methyl]-4,5-dihydro-1,3-oxazol-2-yl]ethanamine

C12H15BrN2O — CID 115061610

IUPAC2-[5-[(4-bromophenyl)methyl]-4,5-dihydro-1,3-oxazol-2-yl]ethanamine
SMILESNCCC1=NCC(Cc2ccc(Br)cc2)O1
InChIInChI=1S/C12H15BrN2O/c13-10-3-1-9(2-4-10)7-11-8-15-12(16-11)5-6-14/h1-4,11H,5-8,14H2
InChIKeyBHTOGAQATFCKDC-UHFFFAOYSA-N
MW283.17 g/mol
LogP2.14
Rot. Bonds4

About 2-[5-[(4-bromophenyl)methyl]-4,5-dihydro-1,3-oxazol-2-yl]ethanamine

2-[5-[(4-bromophenyl)methyl]-4,5-dihydro-1,3-oxazol-2-yl]ethanamine (PubChem CID 115061610) has the molecular formula C12H15BrN2O and a molecular weight of 283.17 g/mol. Its IUPAC name is 2-[5-[(4-bromophenyl)methyl]-4,5-dihydro-1,3-oxazol-2-yl]ethanamine.

Molecular Properties

Compound Name2-[5-[(4-bromophenyl)methyl]-4,5-dihydro-1,3-oxazol-2-yl]ethanamine
PubChem CID115061610
Molecular FormulaC12H15BrN2O
Molecular Weight283.17 g/mol
Exact Mass282.04
IUPAC Name2-[5-[(4-bromophenyl)methyl]-4,5-dihydro-1,3-oxazol-2-yl]ethanamine
SMILESNCCC1=NCC(Cc2ccc(Br)cc2)O1
InChIInChI=1S/C12H15BrN2O/c13-10-3-1-9(2-4-10)7-11-8-15-12(16-11)5-6-14/h1-4,11H,5-8,14H2
InChIKeyBHTOGAQATFCKDC-UHFFFAOYSA-N
XLogP2.14
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.17
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-bromophenyl)methyl]-4,5-dihydro-1,3-oxazol-2-yl]ethanamine?
The IUPAC name of 2-[5-[(4-bromophenyl)methyl]-4,5-dihydro-1,3-oxazol-2-yl]ethanamine (CID 115061610) is 2-[5-[(4-bromophenyl)methyl]-4,5-dihydro-1,3-oxazol-2-yl]ethanamine.
What is the SMILES notation for 2-[5-[(4-bromophenyl)methyl]-4,5-dihydro-1,3-oxazol-2-yl]ethanamine?
The canonical SMILES for 2-[5-[(4-bromophenyl)methyl]-4,5-dihydro-1,3-oxazol-2-yl]ethanamine is NCCC1=NCC(Cc2ccc(Br)cc2)O1.
What is the InChIKey of 2-[5-[(4-bromophenyl)methyl]-4,5-dihydro-1,3-oxazol-2-yl]ethanamine?
The InChIKey is BHTOGAQATFCKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O/c13-10-3-1-9(2-4-10)7-11-8-15-12(16-11)5-6-14/h1-4,11H,5-8,14H2.
What are the key properties of 2-[5-[(4-bromophenyl)methyl]-4,5-dihydro-1,3-oxazol-2-yl]ethanamine?
2-[5-[(4-bromophenyl)methyl]-4,5-dihydro-1,3-oxazol-2-yl]ethanamine has a molecular weight of 283.17 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-bromophenyl)methyl]-4,5-dihydro-1,3-oxazol-2-yl]ethanamine is sourced from PubChem (CID 115061610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).