3-[4-(aminomethyl)-2-chlorophenoxy]-1-tert-butylpyrazin-2-one

C15H18ClN3O2 — CID 62929752

IUPAC3-[4-(aminomethyl)-2-chlorophenoxy]-1-tert-butylpyrazin-2-one
SMILESCC(C)(C)n1ccnc(Oc2ccc(CN)cc2Cl)c1=O
InChIInChI=1S/C15H18ClN3O2/c1-15(2,3)19-7-6-18-13(14(19)20)21-12-5-4-10(9-17)8-11(12)16/h4-8H,9,17H2,1-3H3
InChIKeyVLMZQPVVTVDTME-UHFFFAOYSA-N
MW307.78 g/mol
LogP2.90
Rot. Bonds3

About 3-[4-(aminomethyl)-2-chlorophenoxy]-1-tert-butylpyrazin-2-one

3-[4-(aminomethyl)-2-chlorophenoxy]-1-tert-butylpyrazin-2-one (PubChem CID 62929752) has the molecular formula C15H18ClN3O2 and a molecular weight of 307.78 g/mol. Its IUPAC name is 3-[4-(aminomethyl)-2-chlorophenoxy]-1-tert-butylpyrazin-2-one.

Molecular Properties

Compound Name3-[4-(aminomethyl)-2-chlorophenoxy]-1-tert-butylpyrazin-2-one
PubChem CID62929752
Molecular FormulaC15H18ClN3O2
Molecular Weight307.78 g/mol
Exact Mass307.11
IUPAC Name3-[4-(aminomethyl)-2-chlorophenoxy]-1-tert-butylpyrazin-2-one
SMILESCC(C)(C)n1ccnc(Oc2ccc(CN)cc2Cl)c1=O
InChIInChI=1S/C15H18ClN3O2/c1-15(2,3)19-7-6-18-13(14(19)20)21-12-5-4-10(9-17)8-11(12)16/h4-8H,9,17H2,1-3H3
InChIKeyVLMZQPVVTVDTME-UHFFFAOYSA-N
XLogP2.90
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(aminomethyl)-2-chlorophenoxy]-1-tert-butylpyrazin-2-one?
The IUPAC name of 3-[4-(aminomethyl)-2-chlorophenoxy]-1-tert-butylpyrazin-2-one (CID 62929752) is 3-[4-(aminomethyl)-2-chlorophenoxy]-1-tert-butylpyrazin-2-one.
What is the SMILES notation for 3-[4-(aminomethyl)-2-chlorophenoxy]-1-tert-butylpyrazin-2-one?
The canonical SMILES for 3-[4-(aminomethyl)-2-chlorophenoxy]-1-tert-butylpyrazin-2-one is CC(C)(C)n1ccnc(Oc2ccc(CN)cc2Cl)c1=O.
What is the InChIKey of 3-[4-(aminomethyl)-2-chlorophenoxy]-1-tert-butylpyrazin-2-one?
The InChIKey is VLMZQPVVTVDTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O2/c1-15(2,3)19-7-6-18-13(14(19)20)21-12-5-4-10(9-17)8-11(12)16/h4-8H,9,17H2,1-3H3.
What are the key properties of 3-[4-(aminomethyl)-2-chlorophenoxy]-1-tert-butylpyrazin-2-one?
3-[4-(aminomethyl)-2-chlorophenoxy]-1-tert-butylpyrazin-2-one has a molecular weight of 307.78 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(aminomethyl)-2-chlorophenoxy]-1-tert-butylpyrazin-2-one is sourced from PubChem (CID 62929752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).