3-methyl-2-[[(4-methylphthalazin-1-yl)amino]methyl]butanoic acid

C15H19N3O2 — CID 65226715

IUPAC3-methyl-2-[[(4-methylphthalazin-1-yl)amino]methyl]butanoic acid
SMILESCc1nnc(NCC(C(=O)O)C(C)C)c2ccccc12
InChIInChI=1S/C15H19N3O2/c1-9(2)13(15(19)20)8-16-14-12-7-5-4-6-11(12)10(3)17-18-14/h4-7,9,13H,8H2,1-3H3,(H,16,18)(H,19,20)
InChIKeyAQQDJXXZXHIWAA-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.71
Rot. Bonds5

About 3-methyl-2-[[(4-methylphthalazin-1-yl)amino]methyl]butanoic acid

3-methyl-2-[[(4-methylphthalazin-1-yl)amino]methyl]butanoic acid (PubChem CID 65226715) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 3-methyl-2-[[(4-methylphthalazin-1-yl)amino]methyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[(4-methylphthalazin-1-yl)amino]methyl]butanoic acid
PubChem CID65226715
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name3-methyl-2-[[(4-methylphthalazin-1-yl)amino]methyl]butanoic acid
SMILESCc1nnc(NCC(C(=O)O)C(C)C)c2ccccc12
InChIInChI=1S/C15H19N3O2/c1-9(2)13(15(19)20)8-16-14-12-7-5-4-6-11(12)10(3)17-18-14/h4-7,9,13H,8H2,1-3H3,(H,16,18)(H,19,20)
InChIKeyAQQDJXXZXHIWAA-UHFFFAOYSA-N
XLogP2.71
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-3-[(4-methylphthalazin-1-yl)amino]propan-1-ol
CID 61362219
2-[(4-methylphthalazin-1-yl)amino]acetic acid
CID 43419809
2-[[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]methyl]-3-methylbutanoic acid
CID 80508263
methyl 2-[(4-methylphthalazin-1-yl)amino]acetate
CID 43419766
1-[2-[(4-methylphthalazin-1-yl)amino]ethylamino]propan-2-ol
CID 104594455
N-ethyl-4-methylphthalazin-1-amine
CID 43395120
5-[(4-methylphthalazin-1-yl)amino]pentan-2-ol
CID 107269340
N-(3-chlorobutyl)-4-methylphthalazin-1-amine
CID 65028371
2-[[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]methyl]-3-methylbutanoic acid
CID 114786050
3-methyl-3-[(4-methylphthalazin-1-yl)amino]butan-2-ol
CID 115865825
2-[(4-methylphthalazin-1-yl)amino]hexanoic acid
CID 43517093
3-methyl-2-[[[3-(trifluoromethyl)-2-pyridinyl]amino]methyl]butanoic acid
CID 65226846

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[(4-methylphthalazin-1-yl)amino]methyl]butanoic acid?
The IUPAC name of 3-methyl-2-[[(4-methylphthalazin-1-yl)amino]methyl]butanoic acid (CID 65226715) is 3-methyl-2-[[(4-methylphthalazin-1-yl)amino]methyl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[(4-methylphthalazin-1-yl)amino]methyl]butanoic acid?
The canonical SMILES for 3-methyl-2-[[(4-methylphthalazin-1-yl)amino]methyl]butanoic acid is Cc1nnc(NCC(C(=O)O)C(C)C)c2ccccc12.
What is the InChIKey of 3-methyl-2-[[(4-methylphthalazin-1-yl)amino]methyl]butanoic acid?
The InChIKey is AQQDJXXZXHIWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-9(2)13(15(19)20)8-16-14-12-7-5-4-6-11(12)10(3)17-18-14/h4-7,9,13H,8H2,1-3H3,(H,16,18)(H,19,20).
What are the key properties of 3-methyl-2-[[(4-methylphthalazin-1-yl)amino]methyl]butanoic acid?
3-methyl-2-[[(4-methylphthalazin-1-yl)amino]methyl]butanoic acid has a molecular weight of 273.34 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[(4-methylphthalazin-1-yl)amino]methyl]butanoic acid is sourced from PubChem (CID 65226715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).