2-(7-bromo-1,3-benzoxazol-2-yl)cycloheptan-1-amine

C14H17BrN2O — CID 81497432

IUPAC2-(7-bromo-1,3-benzoxazol-2-yl)cycloheptan-1-amine
SMILESNC1CCCCCC1c1nc2cccc(Br)c2o1
InChIInChI=1S/C14H17BrN2O/c15-10-6-4-8-12-13(10)18-14(17-12)9-5-2-1-3-7-11(9)16/h4,6,8-9,11H,1-3,5,7,16H2
InChIKeyRELCJAOSXJTPLX-UHFFFAOYSA-N
MW309.21 g/mol
LogP3.97
Rot. Bonds1

About 2-(7-bromo-1,3-benzoxazol-2-yl)cycloheptan-1-amine

2-(7-bromo-1,3-benzoxazol-2-yl)cycloheptan-1-amine (PubChem CID 81497432) has the molecular formula C14H17BrN2O and a molecular weight of 309.21 g/mol. Its IUPAC name is 2-(7-bromo-1,3-benzoxazol-2-yl)cycloheptan-1-amine.

Molecular Properties

Compound Name2-(7-bromo-1,3-benzoxazol-2-yl)cycloheptan-1-amine
PubChem CID81497432
Molecular FormulaC14H17BrN2O
Molecular Weight309.21 g/mol
Exact Mass308.05
IUPAC Name2-(7-bromo-1,3-benzoxazol-2-yl)cycloheptan-1-amine
SMILESNC1CCCCCC1c1nc2cccc(Br)c2o1
InChIInChI=1S/C14H17BrN2O/c15-10-6-4-8-12-13(10)18-14(17-12)9-5-2-1-3-7-11(9)16/h4,6,8-9,11H,1-3,5,7,16H2
InChIKeyRELCJAOSXJTPLX-UHFFFAOYSA-N
XLogP3.97
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(7-bromo-1,3-benzoxazol-2-yl)cycloheptan-1-amine?
The IUPAC name of 2-(7-bromo-1,3-benzoxazol-2-yl)cycloheptan-1-amine (CID 81497432) is 2-(7-bromo-1,3-benzoxazol-2-yl)cycloheptan-1-amine.
What is the SMILES notation for 2-(7-bromo-1,3-benzoxazol-2-yl)cycloheptan-1-amine?
The canonical SMILES for 2-(7-bromo-1,3-benzoxazol-2-yl)cycloheptan-1-amine is NC1CCCCCC1c1nc2cccc(Br)c2o1.
What is the InChIKey of 2-(7-bromo-1,3-benzoxazol-2-yl)cycloheptan-1-amine?
The InChIKey is RELCJAOSXJTPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O/c15-10-6-4-8-12-13(10)18-14(17-12)9-5-2-1-3-7-11(9)16/h4,6,8-9,11H,1-3,5,7,16H2.
What are the key properties of 2-(7-bromo-1,3-benzoxazol-2-yl)cycloheptan-1-amine?
2-(7-bromo-1,3-benzoxazol-2-yl)cycloheptan-1-amine has a molecular weight of 309.21 g/mol, XLogP of 3.97, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bromo-1,3-benzoxazol-2-yl)cycloheptan-1-amine is sourced from PubChem (CID 81497432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).