2-[4-[[methyl(oxan-4-ylmethyl)amino]methyl]phenyl]propanoic acid

C17H25NO3 — CID 105346036

IUPAC2-[4-[[methyl(oxan-4-ylmethyl)amino]methyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CN(C)CC2CCOCC2)cc1
InChIInChI=1S/C17H25NO3/c1-13(17(19)20)16-5-3-14(4-6-16)11-18(2)12-15-7-9-21-10-8-15/h3-6,13,15H,7-12H2,1-2H3,(H,19,20)
InChIKeyNDWBSSMLSZUTTC-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.73
Rot. Bonds6

About 2-[4-[[methyl(oxan-4-ylmethyl)amino]methyl]phenyl]propanoic acid

2-[4-[[methyl(oxan-4-ylmethyl)amino]methyl]phenyl]propanoic acid (PubChem CID 105346036) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 2-[4-[[methyl(oxan-4-ylmethyl)amino]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[[methyl(oxan-4-ylmethyl)amino]methyl]phenyl]propanoic acid
PubChem CID105346036
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name2-[4-[[methyl(oxan-4-ylmethyl)amino]methyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CN(C)CC2CCOCC2)cc1
InChIInChI=1S/C17H25NO3/c1-13(17(19)20)16-5-3-14(4-6-16)11-18(2)12-15-7-9-21-10-8-15/h3-6,13,15H,7-12H2,1-2H3,(H,19,20)
InChIKeyNDWBSSMLSZUTTC-UHFFFAOYSA-N
XLogP2.73
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[[(3-hydroxycyclobutyl)methyl-methylamino]methyl]phenyl]propanoic acid
CID 105346084
2-[4-[(oxolan-3-ylmethylamino)methyl]phenyl]propanoic acid
CID 103242573
2-[4-[[(2-amino-2-oxoethyl)-methylamino]methyl]phenyl]propanoic acid
CID 105345669
N-methyl-2-[4-[[methyl(oxan-4-ylmethyl)amino]methyl]phenyl]ethanamine
CID 105347759
2-[4-[[methyl(oxolan-2-ylmethyl)amino]methyl]phenyl]propanehydrazide
CID 105351851
2-[4-[[cyclopropylmethyl(methyl)amino]methyl]phenyl]propan-1-amine
CID 105347161
2-fluoro-4-[[methyl(oxan-4-ylmethyl)amino]methyl]phenol
CID 107694066
5-[methyl(oxan-4-ylmethyl)amino]furan-2-carboxylic acid
CID 63706715
2-methyl-3-[methyl(oxan-4-ylmethyl)amino]-1-phenylpropan-1-one
CID 63712860
2-[4-(morpholin-4-ylmethyl)phenyl]propanoic acid
CID 105345603
[4-[[cyclopropylmethyl(methyl)amino]methyl]phenyl]methanol
CID 112631198
N-[(4-chloro-3-fluorophenyl)methyl]-N-methyl-1-(oxan-4-yl)methanamine
CID 77083300

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[methyl(oxan-4-ylmethyl)amino]methyl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[[methyl(oxan-4-ylmethyl)amino]methyl]phenyl]propanoic acid (CID 105346036) is 2-[4-[[methyl(oxan-4-ylmethyl)amino]methyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[[methyl(oxan-4-ylmethyl)amino]methyl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[[methyl(oxan-4-ylmethyl)amino]methyl]phenyl]propanoic acid is CC(C(=O)O)c1ccc(CN(C)CC2CCOCC2)cc1.
What is the InChIKey of 2-[4-[[methyl(oxan-4-ylmethyl)amino]methyl]phenyl]propanoic acid?
The InChIKey is NDWBSSMLSZUTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-13(17(19)20)16-5-3-14(4-6-16)11-18(2)12-15-7-9-21-10-8-15/h3-6,13,15H,7-12H2,1-2H3,(H,19,20).
What are the key properties of 2-[4-[[methyl(oxan-4-ylmethyl)amino]methyl]phenyl]propanoic acid?
2-[4-[[methyl(oxan-4-ylmethyl)amino]methyl]phenyl]propanoic acid has a molecular weight of 291.39 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[methyl(oxan-4-ylmethyl)amino]methyl]phenyl]propanoic acid is sourced from PubChem (CID 105346036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).