2-bromo-N-[(2-methyl-1,3-benzoxazol-4-yl)methyl]-2-(oxan-4-ylidene)ethanamine

C16H19BrN2O2 — CID 166295533

IUPAC2-bromo-N-[(2-methyl-1,3-benzoxazol-4-yl)methyl]-2-(oxan-4-ylidene)ethanamine
SMILESCc1nc2c(CNCC(Br)=C3CCOCC3)cccc2o1
InChIInChI=1S/C16H19BrN2O2/c1-11-19-16-13(3-2-4-15(16)21-11)9-18-10-14(17)12-5-7-20-8-6-12/h2-4,18H,5-10H2,1H3
InChIKeyYOXMLMGWAGWXKF-UHFFFAOYSA-N
MW351.24 g/mol
LogP3.69
Rot. Bonds4

About 2-bromo-N-[(2-methyl-1,3-benzoxazol-4-yl)methyl]-2-(oxan-4-ylidene)ethanamine

2-bromo-N-[(2-methyl-1,3-benzoxazol-4-yl)methyl]-2-(oxan-4-ylidene)ethanamine (PubChem CID 166295533) has the molecular formula C16H19BrN2O2 and a molecular weight of 351.24 g/mol. Its IUPAC name is 2-bromo-N-[(2-methyl-1,3-benzoxazol-4-yl)methyl]-2-(oxan-4-ylidene)ethanamine.

Molecular Properties

Compound Name2-bromo-N-[(2-methyl-1,3-benzoxazol-4-yl)methyl]-2-(oxan-4-ylidene)ethanamine
PubChem CID166295533
Molecular FormulaC16H19BrN2O2
Molecular Weight351.24 g/mol
Exact Mass350.06
IUPAC Name2-bromo-N-[(2-methyl-1,3-benzoxazol-4-yl)methyl]-2-(oxan-4-ylidene)ethanamine
SMILESCc1nc2c(CNCC(Br)=C3CCOCC3)cccc2o1
InChIInChI=1S/C16H19BrN2O2/c1-11-19-16-13(3-2-4-15(16)21-11)9-18-10-14(17)12-5-7-20-8-6-12/h2-4,18H,5-10H2,1H3
InChIKeyYOXMLMGWAGWXKF-UHFFFAOYSA-N
XLogP3.69
TPSA47.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(2-methyl-1,3-benzoxazol-4-yl)methyl]-2-(oxan-4-ylidene)ethanamine?
The IUPAC name of 2-bromo-N-[(2-methyl-1,3-benzoxazol-4-yl)methyl]-2-(oxan-4-ylidene)ethanamine (CID 166295533) is 2-bromo-N-[(2-methyl-1,3-benzoxazol-4-yl)methyl]-2-(oxan-4-ylidene)ethanamine.
What is the SMILES notation for 2-bromo-N-[(2-methyl-1,3-benzoxazol-4-yl)methyl]-2-(oxan-4-ylidene)ethanamine?
The canonical SMILES for 2-bromo-N-[(2-methyl-1,3-benzoxazol-4-yl)methyl]-2-(oxan-4-ylidene)ethanamine is Cc1nc2c(CNCC(Br)=C3CCOCC3)cccc2o1.
What is the InChIKey of 2-bromo-N-[(2-methyl-1,3-benzoxazol-4-yl)methyl]-2-(oxan-4-ylidene)ethanamine?
The InChIKey is YOXMLMGWAGWXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O2/c1-11-19-16-13(3-2-4-15(16)21-11)9-18-10-14(17)12-5-7-20-8-6-12/h2-4,18H,5-10H2,1H3.
What are the key properties of 2-bromo-N-[(2-methyl-1,3-benzoxazol-4-yl)methyl]-2-(oxan-4-ylidene)ethanamine?
2-bromo-N-[(2-methyl-1,3-benzoxazol-4-yl)methyl]-2-(oxan-4-ylidene)ethanamine has a molecular weight of 351.24 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(2-methyl-1,3-benzoxazol-4-yl)methyl]-2-(oxan-4-ylidene)ethanamine is sourced from PubChem (CID 166295533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).