3-[4-(4-aminobutoxy)phenyl]-1H-pyridazin-6-one;hydrobromide

C14H18BrN3O2 — CID 18977149

IUPAC3-[4-(4-aminobutoxy)phenyl]-1H-pyridazin-6-one;hydrobromide
SMILESBr.NCCCCOc1ccc(-c2ccc(=O)[nH]n2)cc1
InChIInChI=1S/C14H17N3O2.BrH/c15-9-1-2-10-19-12-5-3-11(4-6-12)13-7-8-14(18)17-16-13;/h3-8H,1-2,9-10,15H2,(H,17,18);1H
InChIKeyJORZGOKVVBFZAD-UHFFFAOYSA-N
MW340.22 g/mol
LogP2.13
Rot. Bonds6

About 3-[4-(4-aminobutoxy)phenyl]-1H-pyridazin-6-one;hydrobromide

3-[4-(4-aminobutoxy)phenyl]-1H-pyridazin-6-one;hydrobromide (PubChem CID 18977149) has the molecular formula C14H18BrN3O2 and a molecular weight of 340.22 g/mol. Its IUPAC name is 3-[4-(4-aminobutoxy)phenyl]-1H-pyridazin-6-one;hydrobromide.

Molecular Properties

Compound Name3-[4-(4-aminobutoxy)phenyl]-1H-pyridazin-6-one;hydrobromide
PubChem CID18977149
Molecular FormulaC14H18BrN3O2
Molecular Weight340.22 g/mol
Exact Mass339.06
IUPAC Name3-[4-(4-aminobutoxy)phenyl]-1H-pyridazin-6-one;hydrobromide
SMILESBr.NCCCCOc1ccc(-c2ccc(=O)[nH]n2)cc1
InChIInChI=1S/C14H17N3O2.BrH/c15-9-1-2-10-19-12-5-3-11(4-6-12)13-7-8-14(18)17-16-13;/h3-8H,1-2,9-10,15H2,(H,17,18);1H
InChIKeyJORZGOKVVBFZAD-UHFFFAOYSA-N
XLogP2.13
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(2-aminoethoxy)phenyl]-1H-pyridazin-6-one
CID 14884403
3-[4-(2-aminoethyl)phenyl]-1H-pyridazin-6-one
CID 15107871
3-[4-[3-(cyclopentylmethylamino)propoxy]phenyl]-1H-pyridazin-6-one
CID 67010475
3-chloropropyl N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamate
CID 70517249
3-[4-(3-aminopropoxy)phenoxy]propan-1-amine
CID 3650737
5-amino-3-(4-butoxyphenyl)-1H-pyridazin-6-one
CID 82467525
4-(4-methoxyphenoxy)-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]butanamide
CID 49035162
N'-[6-(4-propoxyphenyl)pyridazin-3-yl]propane-1,3-diamine
CID 82191585
4-[4-(4-aminobutoxy)phenyl]benzonitrile
CID 19035301
5-(aminomethyl)-3-(4-propoxyphenyl)-1H-pyridazin-6-one
CID 82446164
8-(4-methoxyphenoxy)octan-1-amine
CID 90318886
3,6-bis(4-decoxyphenyl)pyridazine
CID 101171713

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-aminobutoxy)phenyl]-1H-pyridazin-6-one;hydrobromide?
The IUPAC name of 3-[4-(4-aminobutoxy)phenyl]-1H-pyridazin-6-one;hydrobromide (CID 18977149) is 3-[4-(4-aminobutoxy)phenyl]-1H-pyridazin-6-one;hydrobromide.
What is the SMILES notation for 3-[4-(4-aminobutoxy)phenyl]-1H-pyridazin-6-one;hydrobromide?
The canonical SMILES for 3-[4-(4-aminobutoxy)phenyl]-1H-pyridazin-6-one;hydrobromide is Br.NCCCCOc1ccc(-c2ccc(=O)[nH]n2)cc1.
What is the InChIKey of 3-[4-(4-aminobutoxy)phenyl]-1H-pyridazin-6-one;hydrobromide?
The InChIKey is JORZGOKVVBFZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2.BrH/c15-9-1-2-10-19-12-5-3-11(4-6-12)13-7-8-14(18)17-16-13;/h3-8H,1-2,9-10,15H2,(H,17,18);1H.
What are the key properties of 3-[4-(4-aminobutoxy)phenyl]-1H-pyridazin-6-one;hydrobromide?
3-[4-(4-aminobutoxy)phenyl]-1H-pyridazin-6-one;hydrobromide has a molecular weight of 340.22 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-aminobutoxy)phenyl]-1H-pyridazin-6-one;hydrobromide is sourced from PubChem (CID 18977149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).