3-[5-(aminomethyl)-2-methoxyphenoxy]-2,2-dimethylpropanoic acid

C13H19NO4 — CID 79629784

IUPAC3-[5-(aminomethyl)-2-methoxyphenoxy]-2,2-dimethylpropanoic acid
SMILESCOc1ccc(CN)cc1OCC(C)(C)C(=O)O
InChIInChI=1S/C13H19NO4/c1-13(2,12(15)16)8-18-11-6-9(7-14)4-5-10(11)17-3/h4-6H,7-8,14H2,1-3H3,(H,15,16)
InChIKeyLWOXRVJHCVEEJD-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.64
Rot. Bonds6

About 3-[5-(aminomethyl)-2-methoxyphenoxy]-2,2-dimethylpropanoic acid

3-[5-(aminomethyl)-2-methoxyphenoxy]-2,2-dimethylpropanoic acid (PubChem CID 79629784) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 3-[5-(aminomethyl)-2-methoxyphenoxy]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[5-(aminomethyl)-2-methoxyphenoxy]-2,2-dimethylpropanoic acid
PubChem CID79629784
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name3-[5-(aminomethyl)-2-methoxyphenoxy]-2,2-dimethylpropanoic acid
SMILESCOc1ccc(CN)cc1OCC(C)(C)C(=O)O
InChIInChI=1S/C13H19NO4/c1-13(2,12(15)16)8-18-11-6-9(7-14)4-5-10(11)17-3/h4-6H,7-8,14H2,1-3H3,(H,15,16)
InChIKeyLWOXRVJHCVEEJD-UHFFFAOYSA-N
XLogP1.64
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[5-(2-aminoethyl)-2-methoxyphenoxy]-2,2-dimethylpropanoic acid
CID 79619998
[4-methoxy-3-(2,2,3,3,3-pentafluoropropoxy)phenyl]methanamine
CID 164885130
3-(2-methoxy-4-methylphenoxy)-2,2-dimethylpropanoic acid
CID 79016754
[4-methoxy-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methanamine
CID 112587988
4-(3,4-dimethoxyphenyl)-2,2-dimethylbutanoic acid
CID 65298131
3-[4-[(1S)-1-aminoethyl]-2-methoxyphenoxy]-2,2-dimethylpropanoic acid
CID 79629501
3-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]-2,2-dimethylpropanoic acid
CID 79624420
[4-methoxy-3-(2,2,3,3-tetrafluoropropoxy)phenyl]methanamine;hydrochloride
CID 164885128
(4-methoxy-3-phenylmethoxyphenyl)methanamine
CID 12649335
[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methanamine
CID 16776854
methyl 3-(5-amino-2-methoxyphenoxy)-2,2-dimethylpropanoate
CID 79622855
3-[4-[(1R)-1-hydroxyethyl]-2-methoxyphenoxy]-2,2-dimethylpropanoic acid
CID 79624742

Frequently Asked Questions

What is the IUPAC name of 3-[5-(aminomethyl)-2-methoxyphenoxy]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[5-(aminomethyl)-2-methoxyphenoxy]-2,2-dimethylpropanoic acid (CID 79629784) is 3-[5-(aminomethyl)-2-methoxyphenoxy]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[5-(aminomethyl)-2-methoxyphenoxy]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[5-(aminomethyl)-2-methoxyphenoxy]-2,2-dimethylpropanoic acid is COc1ccc(CN)cc1OCC(C)(C)C(=O)O.
What is the InChIKey of 3-[5-(aminomethyl)-2-methoxyphenoxy]-2,2-dimethylpropanoic acid?
The InChIKey is LWOXRVJHCVEEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-13(2,12(15)16)8-18-11-6-9(7-14)4-5-10(11)17-3/h4-6H,7-8,14H2,1-3H3,(H,15,16).
What are the key properties of 3-[5-(aminomethyl)-2-methoxyphenoxy]-2,2-dimethylpropanoic acid?
3-[5-(aminomethyl)-2-methoxyphenoxy]-2,2-dimethylpropanoic acid has a molecular weight of 253.30 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(aminomethyl)-2-methoxyphenoxy]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 79629784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).