(1R)-1-(5-chloro-1-benzofuran-2-yl)-N-[(1R)-1-pyrazin-2-ylethyl]ethanamine

C16H16ClN3O — CID 97101491

IUPAC(1R)-1-(5-chloro-1-benzofuran-2-yl)-N-[(1R)-1-pyrazin-2-ylethyl]ethanamine
SMILESC[C@@H](N[C@H](C)c1cc2cc(Cl)ccc2o1)c1cnccn1
InChIInChI=1S/C16H16ClN3O/c1-10(14-9-18-5-6-19-14)20-11(2)16-8-12-7-13(17)3-4-15(12)21-16/h3-11,20H,1-2H3/t10-,11-/m1/s1
InChIKeyICAQPQIFCILBNM-GHMZBOCLSA-N
MW301.78 g/mol
LogP4.29
Rot. Bonds4

About (1R)-1-(5-chloro-1-benzofuran-2-yl)-N-[(1R)-1-pyrazin-2-ylethyl]ethanamine

(1R)-1-(5-chloro-1-benzofuran-2-yl)-N-[(1R)-1-pyrazin-2-ylethyl]ethanamine (PubChem CID 97101491) has the molecular formula C16H16ClN3O and a molecular weight of 301.78 g/mol. Its IUPAC name is (1R)-1-(5-chloro-1-benzofuran-2-yl)-N-[(1R)-1-pyrazin-2-ylethyl]ethanamine.

Molecular Properties

Compound Name(1R)-1-(5-chloro-1-benzofuran-2-yl)-N-[(1R)-1-pyrazin-2-ylethyl]ethanamine
PubChem CID97101491
Molecular FormulaC16H16ClN3O
Molecular Weight301.78 g/mol
Exact Mass301.10
IUPAC Name(1R)-1-(5-chloro-1-benzofuran-2-yl)-N-[(1R)-1-pyrazin-2-ylethyl]ethanamine
SMILESC[C@@H](N[C@H](C)c1cc2cc(Cl)ccc2o1)c1cnccn1
InChIInChI=1S/C16H16ClN3O/c1-10(14-9-18-5-6-19-14)20-11(2)16-8-12-7-13(17)3-4-15(12)21-16/h3-11,20H,1-2H3/t10-,11-/m1/s1
InChIKeyICAQPQIFCILBNM-GHMZBOCLSA-N
XLogP4.29
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.78
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-(5-chloro-1-benzofuran-2-yl)-N-[(1R)-1-pyrazin-2-ylethyl]ethanamine?
The IUPAC name of (1R)-1-(5-chloro-1-benzofuran-2-yl)-N-[(1R)-1-pyrazin-2-ylethyl]ethanamine (CID 97101491) is (1R)-1-(5-chloro-1-benzofuran-2-yl)-N-[(1R)-1-pyrazin-2-ylethyl]ethanamine.
What is the SMILES notation for (1R)-1-(5-chloro-1-benzofuran-2-yl)-N-[(1R)-1-pyrazin-2-ylethyl]ethanamine?
The canonical SMILES for (1R)-1-(5-chloro-1-benzofuran-2-yl)-N-[(1R)-1-pyrazin-2-ylethyl]ethanamine is C[C@@H](N[C@H](C)c1cc2cc(Cl)ccc2o1)c1cnccn1.
What is the InChIKey of (1R)-1-(5-chloro-1-benzofuran-2-yl)-N-[(1R)-1-pyrazin-2-ylethyl]ethanamine?
The InChIKey is ICAQPQIFCILBNM-GHMZBOCLSA-N. The full InChI is InChI=1S/C16H16ClN3O/c1-10(14-9-18-5-6-19-14)20-11(2)16-8-12-7-13(17)3-4-15(12)21-16/h3-11,20H,1-2H3/t10-,11-/m1/s1.
What are the key properties of (1R)-1-(5-chloro-1-benzofuran-2-yl)-N-[(1R)-1-pyrazin-2-ylethyl]ethanamine?
(1R)-1-(5-chloro-1-benzofuran-2-yl)-N-[(1R)-1-pyrazin-2-ylethyl]ethanamine has a molecular weight of 301.78 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(5-chloro-1-benzofuran-2-yl)-N-[(1R)-1-pyrazin-2-ylethyl]ethanamine is sourced from PubChem (CID 97101491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).