N-[(6-bromo-1,3-benzoxazol-2-yl)methyl]-1-(oxolan-3-yl)ethanamine

C14H17BrN2O2 — CID 126804138

IUPACN-[(6-bromo-1,3-benzoxazol-2-yl)methyl]-1-(oxolan-3-yl)ethanamine
SMILESCC(NCc1nc2ccc(Br)cc2o1)C1CCOC1
InChIInChI=1S/C14H17BrN2O2/c1-9(10-4-5-18-8-10)16-7-14-17-12-3-2-11(15)6-13(12)19-14/h2-3,6,9-10,16H,4-5,7-8H2,1H3
InChIKeyRZBDZCGFKWRWHS-UHFFFAOYSA-N
MW325.21 g/mol
LogP3.10
Rot. Bonds4

About N-[(6-bromo-1,3-benzoxazol-2-yl)methyl]-1-(oxolan-3-yl)ethanamine

N-[(6-bromo-1,3-benzoxazol-2-yl)methyl]-1-(oxolan-3-yl)ethanamine (PubChem CID 126804138) has the molecular formula C14H17BrN2O2 and a molecular weight of 325.21 g/mol. Its IUPAC name is N-[(6-bromo-1,3-benzoxazol-2-yl)methyl]-1-(oxolan-3-yl)ethanamine.

Molecular Properties

Compound NameN-[(6-bromo-1,3-benzoxazol-2-yl)methyl]-1-(oxolan-3-yl)ethanamine
PubChem CID126804138
Molecular FormulaC14H17BrN2O2
Molecular Weight325.21 g/mol
Exact Mass324.05
IUPAC NameN-[(6-bromo-1,3-benzoxazol-2-yl)methyl]-1-(oxolan-3-yl)ethanamine
SMILESCC(NCc1nc2ccc(Br)cc2o1)C1CCOC1
InChIInChI=1S/C14H17BrN2O2/c1-9(10-4-5-18-8-10)16-7-14-17-12-3-2-11(15)6-13(12)19-14/h2-3,6,9-10,16H,4-5,7-8H2,1H3
InChIKeyRZBDZCGFKWRWHS-UHFFFAOYSA-N
XLogP3.10
TPSA47.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-1,3-benzoxazol-2-yl)methyl]-1-(oxolan-3-yl)ethanamine?
The IUPAC name of N-[(6-bromo-1,3-benzoxazol-2-yl)methyl]-1-(oxolan-3-yl)ethanamine (CID 126804138) is N-[(6-bromo-1,3-benzoxazol-2-yl)methyl]-1-(oxolan-3-yl)ethanamine.
What is the SMILES notation for N-[(6-bromo-1,3-benzoxazol-2-yl)methyl]-1-(oxolan-3-yl)ethanamine?
The canonical SMILES for N-[(6-bromo-1,3-benzoxazol-2-yl)methyl]-1-(oxolan-3-yl)ethanamine is CC(NCc1nc2ccc(Br)cc2o1)C1CCOC1.
What is the InChIKey of N-[(6-bromo-1,3-benzoxazol-2-yl)methyl]-1-(oxolan-3-yl)ethanamine?
The InChIKey is RZBDZCGFKWRWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O2/c1-9(10-4-5-18-8-10)16-7-14-17-12-3-2-11(15)6-13(12)19-14/h2-3,6,9-10,16H,4-5,7-8H2,1H3.
What are the key properties of N-[(6-bromo-1,3-benzoxazol-2-yl)methyl]-1-(oxolan-3-yl)ethanamine?
N-[(6-bromo-1,3-benzoxazol-2-yl)methyl]-1-(oxolan-3-yl)ethanamine has a molecular weight of 325.21 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-bromo-1,3-benzoxazol-2-yl)methyl]-1-(oxolan-3-yl)ethanamine is sourced from PubChem (CID 126804138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).