2-[4-[2-(methylamino)propanoylamino]phenoxy]acetic acid

C12H16N2O4 — CID 63745547

IUPAC2-[4-[2-(methylamino)propanoylamino]phenoxy]acetic acid
SMILESCNC(C)C(=O)Nc1ccc(OCC(=O)O)cc1
InChIInChI=1S/C12H16N2O4/c1-8(13-2)12(17)14-9-3-5-10(6-4-9)18-7-11(15)16/h3-6,8,13H,7H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyVDXUJFSGYLZAGF-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.70
Rot. Bonds6

About 2-[4-[2-(methylamino)propanoylamino]phenoxy]acetic acid

2-[4-[2-(methylamino)propanoylamino]phenoxy]acetic acid (PubChem CID 63745547) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 2-[4-[2-(methylamino)propanoylamino]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(methylamino)propanoylamino]phenoxy]acetic acid
PubChem CID63745547
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name2-[4-[2-(methylamino)propanoylamino]phenoxy]acetic acid
SMILESCNC(C)C(=O)Nc1ccc(OCC(=O)O)cc1
InChIInChI=1S/C12H16N2O4/c1-8(13-2)12(17)14-9-3-5-10(6-4-9)18-7-11(15)16/h3-6,8,13H,7H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyVDXUJFSGYLZAGF-UHFFFAOYSA-N
XLogP0.70
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(2-methoxypropanoylamino)phenoxy]acetic acid
CID 112640150
2-[4-(2-phenoxypropanoylamino)phenoxy]acetic acid
CID 2898320
2-[4-(propan-2-yloxycarbonylamino)phenoxy]acetic acid
CID 63772697
3-[4-[2-(methylamino)propanoylamino]phenyl]propanoic acid
CID 115339976
(2S)-2-(methylamino)-N-phenylpropanamide;hydrochloride
CID 70254304
2-[4-[(2S)-2-(methylamino)propyl]phenoxy]acetic acid
CID 10236117
2-(methylamino)-N-(4-propan-2-ylphenyl)propanamide
CID 60638794
2-[4-[4-(methylamino)butanoylamino]phenoxy]acetic acid
CID 63745885
2-[4-[[2-(ethylamino)acetyl]amino]phenoxy]acetic acid
CID 63745882
2-[4-[(1-methylcyclobutanecarbonyl)amino]phenoxy]acetic acid
CID 120537255
2-[4-(1-cyclopropylethylcarbamoylamino)phenoxy]acetic acid
CID 63773425
2-(4-benzamidophenoxy)acetic acid
CID 3830392

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(methylamino)propanoylamino]phenoxy]acetic acid?
The IUPAC name of 2-[4-[2-(methylamino)propanoylamino]phenoxy]acetic acid (CID 63745547) is 2-[4-[2-(methylamino)propanoylamino]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[2-(methylamino)propanoylamino]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[2-(methylamino)propanoylamino]phenoxy]acetic acid is CNC(C)C(=O)Nc1ccc(OCC(=O)O)cc1.
What is the InChIKey of 2-[4-[2-(methylamino)propanoylamino]phenoxy]acetic acid?
The InChIKey is VDXUJFSGYLZAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-8(13-2)12(17)14-9-3-5-10(6-4-9)18-7-11(15)16/h3-6,8,13H,7H2,1-2H3,(H,14,17)(H,15,16).
What are the key properties of 2-[4-[2-(methylamino)propanoylamino]phenoxy]acetic acid?
2-[4-[2-(methylamino)propanoylamino]phenoxy]acetic acid has a molecular weight of 252.27 g/mol, XLogP of 0.70, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(methylamino)propanoylamino]phenoxy]acetic acid is sourced from PubChem (CID 63745547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).