6-chloro-4-[4-(methylamino)but-1-ynyl]pyridazin-3-amine

C9H11ClN4 — CID 170464082

IUPAC6-chloro-4-[4-(methylamino)but-1-ynyl]pyridazin-3-amine
SMILESCNCCC#Cc1cc(Cl)nnc1N
InChIInChI=1S/C9H11ClN4/c1-12-5-3-2-4-7-6-8(10)13-14-9(7)11/h6,12H,3,5H2,1H3,(H2,11,14)
InChIKeyVDROKPDOOPBNKW-UHFFFAOYSA-N
MW210.67 g/mol
LogP0.67
Rot. Bonds2

About 6-chloro-4-[4-(methylamino)but-1-ynyl]pyridazin-3-amine

6-chloro-4-[4-(methylamino)but-1-ynyl]pyridazin-3-amine (PubChem CID 170464082) has the molecular formula C9H11ClN4 and a molecular weight of 210.67 g/mol. Its IUPAC name is 6-chloro-4-[4-(methylamino)but-1-ynyl]pyridazin-3-amine.

Molecular Properties

Compound Name6-chloro-4-[4-(methylamino)but-1-ynyl]pyridazin-3-amine
PubChem CID170464082
Molecular FormulaC9H11ClN4
Molecular Weight210.67 g/mol
Exact Mass210.07
IUPAC Name6-chloro-4-[4-(methylamino)but-1-ynyl]pyridazin-3-amine
SMILESCNCCC#Cc1cc(Cl)nnc1N
InChIInChI=1S/C9H11ClN4/c1-12-5-3-2-4-7-6-8(10)13-14-9(7)11/h6,12H,3,5H2,1H3,(H2,11,14)
InChIKeyVDROKPDOOPBNKW-UHFFFAOYSA-N
XLogP0.67
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.67
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(5-chloro-2-methylphenyl)-N-methylbut-3-yn-1-amine
CID 170463823
3-chloro-2-methyl-4-[4-(methylamino)but-1-ynyl]aniline
CID 170464302
4-(2-chloro-5-fluoro-3-pyridinyl)-N-methylbut-3-yn-1-amine
CID 170464044
4-(3,4-dichlorophenyl)-N-methylbut-3-yn-1-amine
CID 170463870
1-methyl-4-[4-(methylamino)but-1-ynyl]pyrazol-5-amine
CID 170463812
4-amino-2-[4-(methylamino)but-1-ynyl]phenol
CID 170464058
2-chloro-4-fluoro-6-[4-(methylamino)but-1-ynyl]phenol
CID 170464238
4-(2-chloro-5-fluoro-4-methylphenyl)-N-methylbut-3-yn-1-amine
CID 170464129
2-amino-5-[4-(methylamino)but-1-ynyl]pyridine-3-carboxylic acid
CID 170464654
4-(2-chloro-3-fluorophenyl)-N-methylbut-3-yn-1-amine
CID 170463861
2-fluoro-6-[4-(methylamino)but-1-ynyl]aniline
CID 170463998
3-[4-(methylamino)but-1-ynyl]-4-nitroaniline
CID 170464665

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[4-(methylamino)but-1-ynyl]pyridazin-3-amine?
The IUPAC name of 6-chloro-4-[4-(methylamino)but-1-ynyl]pyridazin-3-amine (CID 170464082) is 6-chloro-4-[4-(methylamino)but-1-ynyl]pyridazin-3-amine.
What is the SMILES notation for 6-chloro-4-[4-(methylamino)but-1-ynyl]pyridazin-3-amine?
The canonical SMILES for 6-chloro-4-[4-(methylamino)but-1-ynyl]pyridazin-3-amine is CNCCC#Cc1cc(Cl)nnc1N.
What is the InChIKey of 6-chloro-4-[4-(methylamino)but-1-ynyl]pyridazin-3-amine?
The InChIKey is VDROKPDOOPBNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN4/c1-12-5-3-2-4-7-6-8(10)13-14-9(7)11/h6,12H,3,5H2,1H3,(H2,11,14).
What are the key properties of 6-chloro-4-[4-(methylamino)but-1-ynyl]pyridazin-3-amine?
6-chloro-4-[4-(methylamino)but-1-ynyl]pyridazin-3-amine has a molecular weight of 210.67 g/mol, XLogP of 0.67, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[4-(methylamino)but-1-ynyl]pyridazin-3-amine is sourced from PubChem (CID 170464082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).