4-[4-(aminomethyl)phenyl]-2-ethylphthalazin-1-one

C17H17N3O — CID 157040211

IUPAC4-[4-(aminomethyl)phenyl]-2-ethylphthalazin-1-one
SMILESCCn1nc(-c2ccc(CN)cc2)c2ccccc2c1=O
InChIInChI=1S/C17H17N3O/c1-2-20-17(21)15-6-4-3-5-14(15)16(19-20)13-9-7-12(11-18)8-10-13/h3-10H,2,11,18H2,1H3
InChIKeyHFUUGOKRBFTBSS-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.54
Rot. Bonds3

About 4-[4-(aminomethyl)phenyl]-2-ethylphthalazin-1-one

4-[4-(aminomethyl)phenyl]-2-ethylphthalazin-1-one (PubChem CID 157040211) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-[4-(aminomethyl)phenyl]-2-ethylphthalazin-1-one.

Molecular Properties

Compound Name4-[4-(aminomethyl)phenyl]-2-ethylphthalazin-1-one
PubChem CID157040211
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC Name4-[4-(aminomethyl)phenyl]-2-ethylphthalazin-1-one
SMILESCCn1nc(-c2ccc(CN)cc2)c2ccccc2c1=O
InChIInChI=1S/C17H17N3O/c1-2-20-17(21)15-6-4-3-5-14(15)16(19-20)13-9-7-12(11-18)8-10-13/h3-10H,2,11,18H2,1H3
InChIKeyHFUUGOKRBFTBSS-UHFFFAOYSA-N
XLogP2.54
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(aminomethyl)phenyl]-2-ethylphthalazin-1-one?
The IUPAC name of 4-[4-(aminomethyl)phenyl]-2-ethylphthalazin-1-one (CID 157040211) is 4-[4-(aminomethyl)phenyl]-2-ethylphthalazin-1-one.
What is the SMILES notation for 4-[4-(aminomethyl)phenyl]-2-ethylphthalazin-1-one?
The canonical SMILES for 4-[4-(aminomethyl)phenyl]-2-ethylphthalazin-1-one is CCn1nc(-c2ccc(CN)cc2)c2ccccc2c1=O.
What is the InChIKey of 4-[4-(aminomethyl)phenyl]-2-ethylphthalazin-1-one?
The InChIKey is HFUUGOKRBFTBSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O/c1-2-20-17(21)15-6-4-3-5-14(15)16(19-20)13-9-7-12(11-18)8-10-13/h3-10H,2,11,18H2,1H3.
What are the key properties of 4-[4-(aminomethyl)phenyl]-2-ethylphthalazin-1-one?
4-[4-(aminomethyl)phenyl]-2-ethylphthalazin-1-one has a molecular weight of 279.34 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(aminomethyl)phenyl]-2-ethylphthalazin-1-one is sourced from PubChem (CID 157040211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).