N-[(5-bromo-2-phenylmethoxyphenyl)methyl]pyridazin-3-amine;2-methylbutanoic acid

C23H26BrN3O3 — CID 174335620

IUPACN-[(5-bromo-2-phenylmethoxyphenyl)methyl]pyridazin-3-amine;2-methylbutanoic acid
SMILESBrc1ccc(OCc2ccccc2)c(CNc2cccnn2)c1.CCC(C)C(=O)O
InChIInChI=1S/C18H16BrN3O.C5H10O2/c19-16-8-9-17(23-13-14-5-2-1-3-6-14)15(11-16)12-20-18-7-4-10-21-22-18;1-3-4(2)5(6)7/h1-11H,12-13H2,(H,20,22);4H,3H2,1-2H3,(H,6,7)
InChIKeyQKLORISDRRKCRK-UHFFFAOYSA-N
MW472.38 g/mol
LogP5.55
Rot. Bonds8

About N-[(5-bromo-2-phenylmethoxyphenyl)methyl]pyridazin-3-amine;2-methylbutanoic acid

N-[(5-bromo-2-phenylmethoxyphenyl)methyl]pyridazin-3-amine;2-methylbutanoic acid (PubChem CID 174335620) has the molecular formula C23H26BrN3O3 and a molecular weight of 472.38 g/mol. Its IUPAC name is N-[(5-bromo-2-phenylmethoxyphenyl)methyl]pyridazin-3-amine;2-methylbutanoic acid.

Molecular Properties

Compound NameN-[(5-bromo-2-phenylmethoxyphenyl)methyl]pyridazin-3-amine;2-methylbutanoic acid
PubChem CID174335620
Molecular FormulaC23H26BrN3O3
Molecular Weight472.38 g/mol
Exact Mass471.12
IUPAC NameN-[(5-bromo-2-phenylmethoxyphenyl)methyl]pyridazin-3-amine;2-methylbutanoic acid
SMILESBrc1ccc(OCc2ccccc2)c(CNc2cccnn2)c1.CCC(C)C(=O)O
InChIInChI=1S/C18H16BrN3O.C5H10O2/c19-16-8-9-17(23-13-14-5-2-1-3-6-14)15(11-16)12-20-18-7-4-10-21-22-18;1-3-4(2)5(6)7/h1-11H,12-13H2,(H,20,22);4H,3H2,1-2H3,(H,6,7)
InChIKeyQKLORISDRRKCRK-UHFFFAOYSA-N
XLogP5.55
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.38
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-1-methylimidazol-2-amine
CID 140977223
(5-bromo-2-phenylmethoxyphenyl)methylcarbamic acid
CID 68634173
4-bromo-2-ethyl-1-phenylmethoxybenzene;ethane
CID 144758228
3-N-[(5-bromo-2-phenylmethoxyphenyl)methyl]pyridine-2,3-diamine
CID 11668110
N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-2-chloroaniline
CID 126187569
N-[(5-bromo-2-phenylmethoxyphenyl)methyl]hexan-1-amine
CID 4716809
(1R)-2-[(5-bromo-2-phenylmethoxyphenyl)methylamino]-1-phenylethanol
CID 27155496
N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-2-phenylethanamine
CID 4715742
N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-1-(2-methoxyphenyl)methanamine
CID 17208055
2-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylamino]propanoic acid
CID 66527672
2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid
CID 66527664
N-[[5-bromo-2-(pyridin-4-ylmethoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 63057171

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-phenylmethoxyphenyl)methyl]pyridazin-3-amine;2-methylbutanoic acid?
The IUPAC name of N-[(5-bromo-2-phenylmethoxyphenyl)methyl]pyridazin-3-amine;2-methylbutanoic acid (CID 174335620) is N-[(5-bromo-2-phenylmethoxyphenyl)methyl]pyridazin-3-amine;2-methylbutanoic acid.
What is the SMILES notation for N-[(5-bromo-2-phenylmethoxyphenyl)methyl]pyridazin-3-amine;2-methylbutanoic acid?
The canonical SMILES for N-[(5-bromo-2-phenylmethoxyphenyl)methyl]pyridazin-3-amine;2-methylbutanoic acid is Brc1ccc(OCc2ccccc2)c(CNc2cccnn2)c1.CCC(C)C(=O)O.
What is the InChIKey of N-[(5-bromo-2-phenylmethoxyphenyl)methyl]pyridazin-3-amine;2-methylbutanoic acid?
The InChIKey is QKLORISDRRKCRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O.C5H10O2/c19-16-8-9-17(23-13-14-5-2-1-3-6-14)15(11-16)12-20-18-7-4-10-21-22-18;1-3-4(2)5(6)7/h1-11H,12-13H2,(H,20,22);4H,3H2,1-2H3,(H,6,7).
What are the key properties of N-[(5-bromo-2-phenylmethoxyphenyl)methyl]pyridazin-3-amine;2-methylbutanoic acid?
N-[(5-bromo-2-phenylmethoxyphenyl)methyl]pyridazin-3-amine;2-methylbutanoic acid has a molecular weight of 472.38 g/mol, XLogP of 5.55, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-phenylmethoxyphenyl)methyl]pyridazin-3-amine;2-methylbutanoic acid is sourced from PubChem (CID 174335620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).