2-[2-[(1,3-dihydroxypropan-2-ylamino)methyl]phenyl]acetic acid

C12H17NO4 — CID 115462100

IUPAC2-[2-[(1,3-dihydroxypropan-2-ylamino)methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccccc1CNC(CO)CO
InChIInChI=1S/C12H17NO4/c14-7-11(8-15)13-6-10-4-2-1-3-9(10)5-12(16)17/h1-4,11,13-15H,5-8H2,(H,16,17)
InChIKeyWORDUURXFPUAMV-UHFFFAOYSA-N
MW239.27 g/mol
LogP-0.24
Rot. Bonds7

About 2-[2-[(1,3-dihydroxypropan-2-ylamino)methyl]phenyl]acetic acid

2-[2-[(1,3-dihydroxypropan-2-ylamino)methyl]phenyl]acetic acid (PubChem CID 115462100) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 2-[2-[(1,3-dihydroxypropan-2-ylamino)methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(1,3-dihydroxypropan-2-ylamino)methyl]phenyl]acetic acid
PubChem CID115462100
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name2-[2-[(1,3-dihydroxypropan-2-ylamino)methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccccc1CNC(CO)CO
InChIInChI=1S/C12H17NO4/c14-7-11(8-15)13-6-10-4-2-1-3-9(10)5-12(16)17/h1-4,11,13-15H,5-8H2,(H,16,17)
InChIKeyWORDUURXFPUAMV-UHFFFAOYSA-N
XLogP-0.24
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 5-0.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-ethylphenyl)methylamino]propane-1,3-diol
CID 65315433
2-[2-[(1-hydroxypentan-3-ylamino)methyl]phenyl]acetic acid
CID 113495710
2-[(2-aminophenyl)methylamino]propane-1,3-diol
CID 66417695
CID 172781001
CID 172781001
CID 172781038
CID 172781038
2-[[[(2R)-1-hydroxybutan-2-yl]amino]methyl]phenol
CID 15278079
2-[2-[(4,4,4-trifluorobutan-2-ylamino)methyl]phenyl]acetic acid
CID 114130599
2-[[(1-hydroxy-4-methoxybutan-2-yl)amino]methyl]benzoic acid
CID 114210889
(2S)-2-[(2-chlorophenyl)methylamino]-3-phenylpropan-1-ol
CID 6612703
2-[2-[(2-phenylethylamino)methyl]phenyl]acetic acid
CID 115461449
(2S)-2-[(2-methylphenyl)methylamino]-3-phenylpropan-1-ol
CID 102610215
2-[2-[(2-aminopropanoylamino)methyl]phenyl]acetic acid
CID 81318490

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1,3-dihydroxypropan-2-ylamino)methyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[(1,3-dihydroxypropan-2-ylamino)methyl]phenyl]acetic acid (CID 115462100) is 2-[2-[(1,3-dihydroxypropan-2-ylamino)methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[(1,3-dihydroxypropan-2-ylamino)methyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[(1,3-dihydroxypropan-2-ylamino)methyl]phenyl]acetic acid is O=C(O)Cc1ccccc1CNC(CO)CO.
What is the InChIKey of 2-[2-[(1,3-dihydroxypropan-2-ylamino)methyl]phenyl]acetic acid?
The InChIKey is WORDUURXFPUAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c14-7-11(8-15)13-6-10-4-2-1-3-9(10)5-12(16)17/h1-4,11,13-15H,5-8H2,(H,16,17).
What are the key properties of 2-[2-[(1,3-dihydroxypropan-2-ylamino)methyl]phenyl]acetic acid?
2-[2-[(1,3-dihydroxypropan-2-ylamino)methyl]phenyl]acetic acid has a molecular weight of 239.27 g/mol, XLogP of -0.24, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1,3-dihydroxypropan-2-ylamino)methyl]phenyl]acetic acid is sourced from PubChem (CID 115462100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).