2-(7-chloro-1,3-benzoxazol-2-yl)ethanamine

C9H9ClN2O — CID 25219164

IUPAC2-(7-chloro-1,3-benzoxazol-2-yl)ethanamine
SMILESNCCc1nc2cccc(Cl)c2o1
InChIInChI=1S/C9H9ClN2O/c10-6-2-1-3-7-9(6)13-8(12-7)4-5-11/h1-3H,4-5,11H2
InChIKeyRIIOXUOPBHEYBP-UHFFFAOYSA-N
MW196.64 g/mol
LogP1.98
Rot. Bonds2

About 2-(7-chloro-1,3-benzoxazol-2-yl)ethanamine

2-(7-chloro-1,3-benzoxazol-2-yl)ethanamine (PubChem CID 25219164) has the molecular formula C9H9ClN2O and a molecular weight of 196.64 g/mol. Its IUPAC name is 2-(7-chloro-1,3-benzoxazol-2-yl)ethanamine.

Molecular Properties

Compound Name2-(7-chloro-1,3-benzoxazol-2-yl)ethanamine
PubChem CID25219164
Molecular FormulaC9H9ClN2O
Molecular Weight196.64 g/mol
Exact Mass196.04
IUPAC Name2-(7-chloro-1,3-benzoxazol-2-yl)ethanamine
SMILESNCCc1nc2cccc(Cl)c2o1
InChIInChI=1S/C9H9ClN2O/c10-6-2-1-3-7-9(6)13-8(12-7)4-5-11/h1-3H,4-5,11H2
InChIKeyRIIOXUOPBHEYBP-UHFFFAOYSA-N
XLogP1.98
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.64
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(7-chloro-1,3-benzoxazol-2-yl)ethanamine?
The IUPAC name of 2-(7-chloro-1,3-benzoxazol-2-yl)ethanamine (CID 25219164) is 2-(7-chloro-1,3-benzoxazol-2-yl)ethanamine.
What is the SMILES notation for 2-(7-chloro-1,3-benzoxazol-2-yl)ethanamine?
The canonical SMILES for 2-(7-chloro-1,3-benzoxazol-2-yl)ethanamine is NCCc1nc2cccc(Cl)c2o1.
What is the InChIKey of 2-(7-chloro-1,3-benzoxazol-2-yl)ethanamine?
The InChIKey is RIIOXUOPBHEYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2O/c10-6-2-1-3-7-9(6)13-8(12-7)4-5-11/h1-3H,4-5,11H2.
What are the key properties of 2-(7-chloro-1,3-benzoxazol-2-yl)ethanamine?
2-(7-chloro-1,3-benzoxazol-2-yl)ethanamine has a molecular weight of 196.64 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-chloro-1,3-benzoxazol-2-yl)ethanamine is sourced from PubChem (CID 25219164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).