5-[(3-amino-4-methylpentyl)-methylamino]-4-bromo-2-prop-2-enylpyridazin-3-one

C14H23BrN4O — CID 114447008

IUPAC5-[(3-amino-4-methylpentyl)-methylamino]-4-bromo-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(N(C)CCC(N)C(C)C)c(Br)c1=O
InChIInChI=1S/C14H23BrN4O/c1-5-7-19-14(20)13(15)12(9-17-19)18(4)8-6-11(16)10(2)3/h5,9-11H,1,6-8,16H2,2-4H3
InChIKeyFOZKLOIIIZZXBC-UHFFFAOYSA-N
MW343.27 g/mol
LogP2.00
Rot. Bonds7

About 5-[(3-amino-4-methylpentyl)-methylamino]-4-bromo-2-prop-2-enylpyridazin-3-one

5-[(3-amino-4-methylpentyl)-methylamino]-4-bromo-2-prop-2-enylpyridazin-3-one (PubChem CID 114447008) has the molecular formula C14H23BrN4O and a molecular weight of 343.27 g/mol. Its IUPAC name is 5-[(3-amino-4-methylpentyl)-methylamino]-4-bromo-2-prop-2-enylpyridazin-3-one.

Molecular Properties

Compound Name5-[(3-amino-4-methylpentyl)-methylamino]-4-bromo-2-prop-2-enylpyridazin-3-one
PubChem CID114447008
Molecular FormulaC14H23BrN4O
Molecular Weight343.27 g/mol
Exact Mass342.11
IUPAC Name5-[(3-amino-4-methylpentyl)-methylamino]-4-bromo-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(N(C)CCC(N)C(C)C)c(Br)c1=O
InChIInChI=1S/C14H23BrN4O/c1-5-7-19-14(20)13(15)12(9-17-19)18(4)8-6-11(16)10(2)3/h5,9-11H,1,6-8,16H2,2-4H3
InChIKeyFOZKLOIIIZZXBC-UHFFFAOYSA-N
XLogP2.00
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.27
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-[2-aminoethyl(methyl)amino]-4-bromo-2-(2-methylpropyl)pyridazin-3-one
CID 114444666
4-bromo-5-[1-(dimethylamino)propan-2-ylamino]-2-prop-2-enylpyridazin-3-one
CID 114440974
4,5-dibromo-2-prop-2-enylpyridazin-3-one
CID 10541785
5-(2-aminopropylamino)-4-bromo-2-prop-2-enylpyridazin-3-one
CID 114445145
4-bromo-5-(butan-2-ylamino)-2-prop-2-enylpyridazin-3-one
CID 114431484
4-bromo-5-(heptan-2-ylamino)-2-prop-2-enylpyridazin-3-one
CID 114435365
5-[3-aminopropyl(methyl)amino]-4-bromo-2-[2-(dimethylamino)ethyl]pyridazin-3-one
CID 114447043
4-bromo-5-(1-methoxypropan-2-ylamino)-2-prop-2-enylpyridazin-3-one
CID 114432108
4-bromo-5-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-prop-2-enylpyridazin-3-one
CID 114439973
4-bromo-5-(3-hydroxybutylamino)-2-prop-2-enylpyridazin-3-one
CID 114439102
4-bromo-5-[(4-hydroxy-2-methylbutyl)amino]-2-prop-2-enylpyridazin-3-one
CID 114439771
4-bromo-5-[2-(propan-2-ylamino)ethylamino]-2-prop-2-enylpyridazin-3-one
CID 114444619

Frequently Asked Questions

What is the IUPAC name of 5-[(3-amino-4-methylpentyl)-methylamino]-4-bromo-2-prop-2-enylpyridazin-3-one?
The IUPAC name of 5-[(3-amino-4-methylpentyl)-methylamino]-4-bromo-2-prop-2-enylpyridazin-3-one (CID 114447008) is 5-[(3-amino-4-methylpentyl)-methylamino]-4-bromo-2-prop-2-enylpyridazin-3-one.
What is the SMILES notation for 5-[(3-amino-4-methylpentyl)-methylamino]-4-bromo-2-prop-2-enylpyridazin-3-one?
The canonical SMILES for 5-[(3-amino-4-methylpentyl)-methylamino]-4-bromo-2-prop-2-enylpyridazin-3-one is C=CCn1ncc(N(C)CCC(N)C(C)C)c(Br)c1=O.
What is the InChIKey of 5-[(3-amino-4-methylpentyl)-methylamino]-4-bromo-2-prop-2-enylpyridazin-3-one?
The InChIKey is FOZKLOIIIZZXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN4O/c1-5-7-19-14(20)13(15)12(9-17-19)18(4)8-6-11(16)10(2)3/h5,9-11H,1,6-8,16H2,2-4H3.
What are the key properties of 5-[(3-amino-4-methylpentyl)-methylamino]-4-bromo-2-prop-2-enylpyridazin-3-one?
5-[(3-amino-4-methylpentyl)-methylamino]-4-bromo-2-prop-2-enylpyridazin-3-one has a molecular weight of 343.27 g/mol, XLogP of 2.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-amino-4-methylpentyl)-methylamino]-4-bromo-2-prop-2-enylpyridazin-3-one is sourced from PubChem (CID 114447008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).