5-[2-aminoethyl(benzyl)amino]-4-bromo-2-methylpyridazin-3-one

C14H17BrN4O — CID 106511811

IUPAC5-[2-aminoethyl(benzyl)amino]-4-bromo-2-methylpyridazin-3-one
SMILESCn1ncc(N(CCN)Cc2ccccc2)c(Br)c1=O
InChIInChI=1S/C14H17BrN4O/c1-18-14(20)13(15)12(9-17-18)19(8-7-16)10-11-5-3-2-4-6-11/h2-6,9H,7-8,10,16H2,1H3
InChIKeyAIDCEDLBZAXXIC-UHFFFAOYSA-N
MW337.22 g/mol
LogP1.51
Rot. Bonds5

About 5-[2-aminoethyl(benzyl)amino]-4-bromo-2-methylpyridazin-3-one

5-[2-aminoethyl(benzyl)amino]-4-bromo-2-methylpyridazin-3-one (PubChem CID 106511811) has the molecular formula C14H17BrN4O and a molecular weight of 337.22 g/mol. Its IUPAC name is 5-[2-aminoethyl(benzyl)amino]-4-bromo-2-methylpyridazin-3-one.

Molecular Properties

Compound Name5-[2-aminoethyl(benzyl)amino]-4-bromo-2-methylpyridazin-3-one
PubChem CID106511811
Molecular FormulaC14H17BrN4O
Molecular Weight337.22 g/mol
Exact Mass336.06
IUPAC Name5-[2-aminoethyl(benzyl)amino]-4-bromo-2-methylpyridazin-3-one
SMILESCn1ncc(N(CCN)Cc2ccccc2)c(Br)c1=O
InChIInChI=1S/C14H17BrN4O/c1-18-14(20)13(15)12(9-17-18)19(8-7-16)10-11-5-3-2-4-6-11/h2-6,9H,7-8,10,16H2,1H3
InChIKeyAIDCEDLBZAXXIC-UHFFFAOYSA-N
XLogP1.51
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[3-aminopropyl(benzyl)amino]-4-bromo-2-methylpyridazin-3-one
CID 107368438
CID 72701773
CID 72701773
N'-benzyl-N'-(3-methyltriazol-4-yl)ethane-1,2-diamine
CID 130486399
N'-benzyl-N'-[(4-bromo-1-methylpyrazol-5-yl)methyl]ethane-1,2-diamine;hydrochloride
CID 120844337
N'-benzyl-N'-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)ethane-1,2-diamine
CID 61013957
5-benzylsulfanyl-4-bromo-2-methylpyridazin-3-one
CID 13474273
3-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)-methylamino]propanoic acid
CID 122059457
N'-benzyl-N'-(3-bromo-2-pyridinyl)ethane-1,2-diamine
CID 61375800
4-bromo-5-[2-(4-fluorophenyl)ethyl-methylamino]-2-methylpyridazin-3-one
CID 133303767
4-bromo-5-[(5-bromothiophen-2-yl)methyl-methylamino]-2-methylpyridazin-3-one
CID 133302962
N'-benzyl-N'-(5-bromo-4-methyl-2-pyridinyl)ethane-1,2-diamine
CID 114868985
N'-benzyl-N'-(2,5-dimethylphenyl)ethane-1,2-diamine
CID 39357128

Frequently Asked Questions

What is the IUPAC name of 5-[2-aminoethyl(benzyl)amino]-4-bromo-2-methylpyridazin-3-one?
The IUPAC name of 5-[2-aminoethyl(benzyl)amino]-4-bromo-2-methylpyridazin-3-one (CID 106511811) is 5-[2-aminoethyl(benzyl)amino]-4-bromo-2-methylpyridazin-3-one.
What is the SMILES notation for 5-[2-aminoethyl(benzyl)amino]-4-bromo-2-methylpyridazin-3-one?
The canonical SMILES for 5-[2-aminoethyl(benzyl)amino]-4-bromo-2-methylpyridazin-3-one is Cn1ncc(N(CCN)Cc2ccccc2)c(Br)c1=O.
What is the InChIKey of 5-[2-aminoethyl(benzyl)amino]-4-bromo-2-methylpyridazin-3-one?
The InChIKey is AIDCEDLBZAXXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN4O/c1-18-14(20)13(15)12(9-17-18)19(8-7-16)10-11-5-3-2-4-6-11/h2-6,9H,7-8,10,16H2,1H3.
What are the key properties of 5-[2-aminoethyl(benzyl)amino]-4-bromo-2-methylpyridazin-3-one?
5-[2-aminoethyl(benzyl)amino]-4-bromo-2-methylpyridazin-3-one has a molecular weight of 337.22 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-aminoethyl(benzyl)amino]-4-bromo-2-methylpyridazin-3-one is sourced from PubChem (CID 106511811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).