2-[6-(1-aminoethenyl)pyridazin-3-yl]oxy-5-[(3,3-dimethylbutylamino)methyl]-N-methylaniline

C20H29N5O — CID 89054392

IUPAC2-[6-(1-aminoethenyl)pyridazin-3-yl]oxy-5-[(3,3-dimethylbutylamino)methyl]-N-methylaniline
SMILESC=C(N)c1ccc(Oc2ccc(CNCCC(C)(C)C)cc2NC)nn1
InChIInChI=1S/C20H29N5O/c1-14(21)16-7-9-19(25-24-16)26-18-8-6-15(12-17(18)22-5)13-23-11-10-20(2,3)4/h6-9,12,22-23H,1,10-11,13,21H2,2-5H3
InChIKeyNKFUOTKKBUDLEG-UHFFFAOYSA-N
MW355.49 g/mol
LogP3.77
Rot. Bonds8

About 2-[6-(1-aminoethenyl)pyridazin-3-yl]oxy-5-[(3,3-dimethylbutylamino)methyl]-N-methylaniline

2-[6-(1-aminoethenyl)pyridazin-3-yl]oxy-5-[(3,3-dimethylbutylamino)methyl]-N-methylaniline (PubChem CID 89054392) has the molecular formula C20H29N5O and a molecular weight of 355.49 g/mol. Its IUPAC name is 2-[6-(1-aminoethenyl)pyridazin-3-yl]oxy-5-[(3,3-dimethylbutylamino)methyl]-N-methylaniline.

Molecular Properties

Compound Name2-[6-(1-aminoethenyl)pyridazin-3-yl]oxy-5-[(3,3-dimethylbutylamino)methyl]-N-methylaniline
PubChem CID89054392
Molecular FormulaC20H29N5O
Molecular Weight355.49 g/mol
Exact Mass355.24
IUPAC Name2-[6-(1-aminoethenyl)pyridazin-3-yl]oxy-5-[(3,3-dimethylbutylamino)methyl]-N-methylaniline
SMILESC=C(N)c1ccc(Oc2ccc(CNCCC(C)(C)C)cc2NC)nn1
InChIInChI=1S/C20H29N5O/c1-14(21)16-7-9-19(25-24-16)26-18-8-6-15(12-17(18)22-5)13-23-11-10-20(2,3)4/h6-9,12,22-23H,1,10-11,13,21H2,2-5H3
InChIKeyNKFUOTKKBUDLEG-UHFFFAOYSA-N
XLogP3.77
TPSA85.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.49
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[4-[(3,3-dimethylbutylamino)methyl]-2-methoxyphenoxy]pyridazine-3-carboxamide;methanesulfonic acid
CID 87560923
N-[[4-[[6-(1-aminoethenyl)-3-pyridinyl]oxy]-3-fluorophenyl]methyl]-3,3-dimethylbutan-1-amine
CID 89054552
N-[(4-methoxy-3-methylphenyl)methyl]-3,3-dimethylbutan-1-amine
CID 115581213
6-[4-[(3,3-dimethylbutylamino)methyl]-2-ethoxyphenoxy]pyridine-3-carbonitrile
CID 59730244
4-[2-methoxy-5-(propylaminomethyl)phenoxy]-2-methylbutan-2-ol
CID 79361822
1-[5-[4-[(2-cyclopentylethylamino)methyl]-2-methoxyphenoxy]-2-pyridinyl]ethenamine
CID 142876543
N-[2-(3,4-dimethoxyphenyl)ethyl]-3,3-dimethylbutan-1-amine
CID 60689759
1-N-[(4-methoxy-3-methylphenyl)methyl]-3-methylbutane-1,3-diamine
CID 115200571
4-[(2-methoxy-4-pyridinyl)methylamino]-2-methylbutan-2-ol
CID 79355566
4-[(3,3-dimethylbutylamino)methyl]aniline;propane
CID 142150062
N-[(6-chloro-3-pyridinyl)methyl]-3,3-dimethylbutan-1-amine
CID 115683638
1-[6-[4-[[2-(2,4-difluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-3-pyridinyl]ethenamine
CID 89054451

Frequently Asked Questions

What is the IUPAC name of 2-[6-(1-aminoethenyl)pyridazin-3-yl]oxy-5-[(3,3-dimethylbutylamino)methyl]-N-methylaniline?
The IUPAC name of 2-[6-(1-aminoethenyl)pyridazin-3-yl]oxy-5-[(3,3-dimethylbutylamino)methyl]-N-methylaniline (CID 89054392) is 2-[6-(1-aminoethenyl)pyridazin-3-yl]oxy-5-[(3,3-dimethylbutylamino)methyl]-N-methylaniline.
What is the SMILES notation for 2-[6-(1-aminoethenyl)pyridazin-3-yl]oxy-5-[(3,3-dimethylbutylamino)methyl]-N-methylaniline?
The canonical SMILES for 2-[6-(1-aminoethenyl)pyridazin-3-yl]oxy-5-[(3,3-dimethylbutylamino)methyl]-N-methylaniline is C=C(N)c1ccc(Oc2ccc(CNCCC(C)(C)C)cc2NC)nn1.
What is the InChIKey of 2-[6-(1-aminoethenyl)pyridazin-3-yl]oxy-5-[(3,3-dimethylbutylamino)methyl]-N-methylaniline?
The InChIKey is NKFUOTKKBUDLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O/c1-14(21)16-7-9-19(25-24-16)26-18-8-6-15(12-17(18)22-5)13-23-11-10-20(2,3)4/h6-9,12,22-23H,1,10-11,13,21H2,2-5H3.
What are the key properties of 2-[6-(1-aminoethenyl)pyridazin-3-yl]oxy-5-[(3,3-dimethylbutylamino)methyl]-N-methylaniline?
2-[6-(1-aminoethenyl)pyridazin-3-yl]oxy-5-[(3,3-dimethylbutylamino)methyl]-N-methylaniline has a molecular weight of 355.49 g/mol, XLogP of 3.77, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1-aminoethenyl)pyridazin-3-yl]oxy-5-[(3,3-dimethylbutylamino)methyl]-N-methylaniline is sourced from PubChem (CID 89054392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).