2-[4-[(oxolan-3-ylmethylamino)methyl]phenyl]propanoic acid

C15H21NO3 — CID 103242573

IUPAC2-[4-[(oxolan-3-ylmethylamino)methyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CNCC2CCOC2)cc1
InChIInChI=1S/C15H21NO3/c1-11(15(17)18)14-4-2-12(3-5-14)8-16-9-13-6-7-19-10-13/h2-5,11,13,16H,6-10H2,1H3,(H,17,18)
InChIKeyNPSYRIZILBCISX-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.00
Rot. Bonds6

About 2-[4-[(oxolan-3-ylmethylamino)methyl]phenyl]propanoic acid

2-[4-[(oxolan-3-ylmethylamino)methyl]phenyl]propanoic acid (PubChem CID 103242573) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 2-[4-[(oxolan-3-ylmethylamino)methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[(oxolan-3-ylmethylamino)methyl]phenyl]propanoic acid
PubChem CID103242573
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name2-[4-[(oxolan-3-ylmethylamino)methyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CNCC2CCOC2)cc1
InChIInChI=1S/C15H21NO3/c1-11(15(17)18)14-4-2-12(3-5-14)8-16-9-13-6-7-19-10-13/h2-5,11,13,16H,6-10H2,1H3,(H,17,18)
InChIKeyNPSYRIZILBCISX-UHFFFAOYSA-N
XLogP2.00
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-methylphenyl)methyl]-1-(oxolan-3-yl)methanamine
CID 43196113
2-[4-[[(1-methylpiperidin-3-yl)methylamino]methyl]phenyl]propanoic acid
CID 103244431
2-[4-(ethylaminomethyl)phenyl]propanoic acid;morpholine
CID 174641884
2-[4-[[methyl(oxan-4-ylmethyl)amino]methyl]phenyl]propanoic acid
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2-[4-[[(4-bromophenyl)methylamino]methyl]phenyl]propanoic acid
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2-[4-[[(4-fluorophenyl)methylamino]methyl]phenyl]propanoic acid
CID 103234637
1-(oxolan-3-yl)-3-(4-propan-2-ylphenyl)propan-2-one
CID 103986247
2-[4-[[(4-methyloxan-4-yl)amino]methyl]phenyl]propanoic acid
CID 103264182
2-[4-[(prop-2-ynylamino)methyl]phenyl]propanoic acid
CID 103230587
2-[4-[(2-ethylbutylamino)methyl]phenyl]propanoic acid
CID 103267076
N,N-diethyl-4-[(oxan-3-ylmethylamino)methyl]aniline
CID 61019907
2-[4-[[(5-methyl-1,2-oxazol-3-yl)methylamino]methyl]phenyl]propanoic acid
CID 103243740

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(oxolan-3-ylmethylamino)methyl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[(oxolan-3-ylmethylamino)methyl]phenyl]propanoic acid (CID 103242573) is 2-[4-[(oxolan-3-ylmethylamino)methyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[(oxolan-3-ylmethylamino)methyl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[(oxolan-3-ylmethylamino)methyl]phenyl]propanoic acid is CC(C(=O)O)c1ccc(CNCC2CCOC2)cc1.
What is the InChIKey of 2-[4-[(oxolan-3-ylmethylamino)methyl]phenyl]propanoic acid?
The InChIKey is NPSYRIZILBCISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-11(15(17)18)14-4-2-12(3-5-14)8-16-9-13-6-7-19-10-13/h2-5,11,13,16H,6-10H2,1H3,(H,17,18).
What are the key properties of 2-[4-[(oxolan-3-ylmethylamino)methyl]phenyl]propanoic acid?
2-[4-[(oxolan-3-ylmethylamino)methyl]phenyl]propanoic acid has a molecular weight of 263.34 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(oxolan-3-ylmethylamino)methyl]phenyl]propanoic acid is sourced from PubChem (CID 103242573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).