3-amino-4-[(2,4-difluorophenyl)methyl-methylamino]butanoic acid

C12H16F2N2O2 — CID 115241759

IUPAC3-amino-4-[(2,4-difluorophenyl)methyl-methylamino]butanoic acid
SMILESCN(Cc1ccc(F)cc1F)CC(N)CC(=O)O
InChIInChI=1S/C12H16F2N2O2/c1-16(7-10(15)5-12(17)18)6-8-2-3-9(13)4-11(8)14/h2-4,10H,5-7,15H2,1H3,(H,17,18)
InChIKeyBBOMRMOTBRYZGJ-UHFFFAOYSA-N
MW258.27 g/mol
LogP1.20
Rot. Bonds6

About 3-amino-4-[(2,4-difluorophenyl)methyl-methylamino]butanoic acid

3-amino-4-[(2,4-difluorophenyl)methyl-methylamino]butanoic acid (PubChem CID 115241759) has the molecular formula C12H16F2N2O2 and a molecular weight of 258.27 g/mol. Its IUPAC name is 3-amino-4-[(2,4-difluorophenyl)methyl-methylamino]butanoic acid.

Molecular Properties

Compound Name3-amino-4-[(2,4-difluorophenyl)methyl-methylamino]butanoic acid
PubChem CID115241759
Molecular FormulaC12H16F2N2O2
Molecular Weight258.27 g/mol
Exact Mass258.12
IUPAC Name3-amino-4-[(2,4-difluorophenyl)methyl-methylamino]butanoic acid
SMILESCN(Cc1ccc(F)cc1F)CC(N)CC(=O)O
InChIInChI=1S/C12H16F2N2O2/c1-16(7-10(15)5-12(17)18)6-8-2-3-9(13)4-11(8)14/h2-4,10H,5-7,15H2,1H3,(H,17,18)
InChIKeyBBOMRMOTBRYZGJ-UHFFFAOYSA-N
XLogP1.20
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-N-[(2,4-difluorophenyl)methyl]-3-N-methylpropane-1,2,3-triamine
CID 115119850
3-[(2,4-difluorophenyl)methyl-methylamino]-2-methylpropanoic acid
CID 62197976
3-[(2,4-difluorophenyl)methyl-methylamino]butanoic acid
CID 117042209
1-(2,4-difluorophenyl)-N'-[(2-fluorophenyl)methyl]-N'-methylethane-1,2-diamine
CID 107519950
3-amino-N-[(2,4-difluorophenyl)methyl]-N-methylbutanamide;hydrochloride
CID 119703011
3-amino-4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]butanoic acid
CID 115241750
[(2,4-difluorophenyl)methyl-methylamino]methanol
CID 115229150
2-[[(2,4-difluorophenyl)methyl-methylamino]methyl]-3-methylbutan-1-ol
CID 115252142
1-N-[(2,4-difluorophenyl)methyl]-1-N,4-dimethylpentane-1,3-diamine
CID 81490420
3-amino-4-[(3-bromophenyl)methyl-methylamino]butanoic acid
CID 115241775
3-[(2,4-difluorophenyl)methyl-methylamino]-3-oxopropanoic acid
CID 55049729
2-[carboxymethyl-[(2,4-difluorophenyl)methyl]amino]acetic acid
CID 63645803

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(2,4-difluorophenyl)methyl-methylamino]butanoic acid?
The IUPAC name of 3-amino-4-[(2,4-difluorophenyl)methyl-methylamino]butanoic acid (CID 115241759) is 3-amino-4-[(2,4-difluorophenyl)methyl-methylamino]butanoic acid.
What is the SMILES notation for 3-amino-4-[(2,4-difluorophenyl)methyl-methylamino]butanoic acid?
The canonical SMILES for 3-amino-4-[(2,4-difluorophenyl)methyl-methylamino]butanoic acid is CN(Cc1ccc(F)cc1F)CC(N)CC(=O)O.
What is the InChIKey of 3-amino-4-[(2,4-difluorophenyl)methyl-methylamino]butanoic acid?
The InChIKey is BBOMRMOTBRYZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2O2/c1-16(7-10(15)5-12(17)18)6-8-2-3-9(13)4-11(8)14/h2-4,10H,5-7,15H2,1H3,(H,17,18).
What are the key properties of 3-amino-4-[(2,4-difluorophenyl)methyl-methylamino]butanoic acid?
3-amino-4-[(2,4-difluorophenyl)methyl-methylamino]butanoic acid has a molecular weight of 258.27 g/mol, XLogP of 1.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(2,4-difluorophenyl)methyl-methylamino]butanoic acid is sourced from PubChem (CID 115241759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).