4-(aminomethyl)-6-(3-propan-2-yloxyphenyl)-2-propylpyridazin-3-one

C17H23N3O2 — CID 82446845

IUPAC4-(aminomethyl)-6-(3-propan-2-yloxyphenyl)-2-propylpyridazin-3-one
SMILESCCCn1nc(-c2cccc(OC(C)C)c2)cc(CN)c1=O
InChIInChI=1S/C17H23N3O2/c1-4-8-20-17(21)14(11-18)10-16(19-20)13-6-5-7-15(9-13)22-12(2)3/h5-7,9-10,12H,4,8,11,18H2,1-3H3
InChIKeyOBRNJJYLNGCNHI-UHFFFAOYSA-N
MW301.39 g/mol
LogP2.57
Rot. Bonds6

About 4-(aminomethyl)-6-(3-propan-2-yloxyphenyl)-2-propylpyridazin-3-one

4-(aminomethyl)-6-(3-propan-2-yloxyphenyl)-2-propylpyridazin-3-one (PubChem CID 82446845) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 4-(aminomethyl)-6-(3-propan-2-yloxyphenyl)-2-propylpyridazin-3-one.

Molecular Properties

Compound Name4-(aminomethyl)-6-(3-propan-2-yloxyphenyl)-2-propylpyridazin-3-one
PubChem CID82446845
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name4-(aminomethyl)-6-(3-propan-2-yloxyphenyl)-2-propylpyridazin-3-one
SMILESCCCn1nc(-c2cccc(OC(C)C)c2)cc(CN)c1=O
InChIInChI=1S/C17H23N3O2/c1-4-8-20-17(21)14(11-18)10-16(19-20)13-6-5-7-15(9-13)22-12(2)3/h5-7,9-10,12H,4,8,11,18H2,1-3H3
InChIKeyOBRNJJYLNGCNHI-UHFFFAOYSA-N
XLogP2.57
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-6-(3-propan-2-yloxyphenyl)-2-propylpyridazin-3-one?
The IUPAC name of 4-(aminomethyl)-6-(3-propan-2-yloxyphenyl)-2-propylpyridazin-3-one (CID 82446845) is 4-(aminomethyl)-6-(3-propan-2-yloxyphenyl)-2-propylpyridazin-3-one.
What is the SMILES notation for 4-(aminomethyl)-6-(3-propan-2-yloxyphenyl)-2-propylpyridazin-3-one?
The canonical SMILES for 4-(aminomethyl)-6-(3-propan-2-yloxyphenyl)-2-propylpyridazin-3-one is CCCn1nc(-c2cccc(OC(C)C)c2)cc(CN)c1=O.
What is the InChIKey of 4-(aminomethyl)-6-(3-propan-2-yloxyphenyl)-2-propylpyridazin-3-one?
The InChIKey is OBRNJJYLNGCNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-4-8-20-17(21)14(11-18)10-16(19-20)13-6-5-7-15(9-13)22-12(2)3/h5-7,9-10,12H,4,8,11,18H2,1-3H3.
What are the key properties of 4-(aminomethyl)-6-(3-propan-2-yloxyphenyl)-2-propylpyridazin-3-one?
4-(aminomethyl)-6-(3-propan-2-yloxyphenyl)-2-propylpyridazin-3-one has a molecular weight of 301.39 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-6-(3-propan-2-yloxyphenyl)-2-propylpyridazin-3-one is sourced from PubChem (CID 82446845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).