3-[methyl-[(4-phenylmethoxyphenyl)methyl]amino]propanoic acid

C18H21NO3 — CID 119134997

IUPAC3-[methyl-[(4-phenylmethoxyphenyl)methyl]amino]propanoic acid
SMILESCN(CCC(=O)O)Cc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C18H21NO3/c1-19(12-11-18(20)21)13-15-7-9-17(10-8-15)22-14-16-5-3-2-4-6-16/h2-10H,11-14H2,1H3,(H,20,21)
InChIKeyDBQXVIODMATEKT-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.17
Rot. Bonds8

About 3-[methyl-[(4-phenylmethoxyphenyl)methyl]amino]propanoic acid

3-[methyl-[(4-phenylmethoxyphenyl)methyl]amino]propanoic acid (PubChem CID 119134997) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is 3-[methyl-[(4-phenylmethoxyphenyl)methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[(4-phenylmethoxyphenyl)methyl]amino]propanoic acid
PubChem CID119134997
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name3-[methyl-[(4-phenylmethoxyphenyl)methyl]amino]propanoic acid
SMILESCN(CCC(=O)O)Cc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C18H21NO3/c1-19(12-11-18(20)21)13-15-7-9-17(10-8-15)22-14-16-5-3-2-4-6-16/h2-10H,11-14H2,1H3,(H,20,21)
InChIKeyDBQXVIODMATEKT-UHFFFAOYSA-N
XLogP3.17
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[methyl-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]amino]propanoic acid
CID 119911946
3-[N-(methylamino)-4-phenylmethoxyanilino]propanoic acid
CID 66645002
methyl 3-(4-phenylmethoxyphenyl)propanoate;3-(4-phenylmethoxyphenyl)propanoic acid
CID 161360857
3-[[methyl-[2-(4-phenylmethoxyphenoxy)ethyl]carbamoyl]amino]propanoic acid
CID 122017744
2-[(4-tert-butylphenyl)methyl-methylamino]-N-(4-phenylmethoxyphenyl)acetamide
CID 2552725
3-[[3-[(3-phenylmethoxyphenyl)methoxy]benzoyl]-[(4-phenylmethoxyphenyl)methyl]amino]propanoic acid
CID 66913001
5-(4-phenylmethoxyphenoxy)pentanoic acid
CID 11695119
N,N-dimethyl-2-(4-phenylmethoxyphenyl)acetamide;ethane
CID 143396477
6-(4-phenylmethoxyphenyl)hexanoic acid
CID 138486172
5-[benzyl(methyl)amino]pentanoic acid
CID 28972352
methyl 2-(4-phenylmethoxyphenyl)acetate
CID 2756645
8-(4-phenylmethoxyphenoxy)octanoic acid
CID 67165389

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[(4-phenylmethoxyphenyl)methyl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[(4-phenylmethoxyphenyl)methyl]amino]propanoic acid (CID 119134997) is 3-[methyl-[(4-phenylmethoxyphenyl)methyl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[(4-phenylmethoxyphenyl)methyl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[(4-phenylmethoxyphenyl)methyl]amino]propanoic acid is CN(CCC(=O)O)Cc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 3-[methyl-[(4-phenylmethoxyphenyl)methyl]amino]propanoic acid?
The InChIKey is DBQXVIODMATEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c1-19(12-11-18(20)21)13-15-7-9-17(10-8-15)22-14-16-5-3-2-4-6-16/h2-10H,11-14H2,1H3,(H,20,21).
What are the key properties of 3-[methyl-[(4-phenylmethoxyphenyl)methyl]amino]propanoic acid?
3-[methyl-[(4-phenylmethoxyphenyl)methyl]amino]propanoic acid has a molecular weight of 299.37 g/mol, XLogP of 3.17, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[(4-phenylmethoxyphenyl)methyl]amino]propanoic acid is sourced from PubChem (CID 119134997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).