2-[2-(aminomethyl)-4-methoxyphenoxy]pentanoic acid

C13H19NO4 — CID 83037941

IUPAC2-[2-(aminomethyl)-4-methoxyphenoxy]pentanoic acid
SMILESCCCC(Oc1ccc(OC)cc1CN)C(=O)O
InChIInChI=1S/C13H19NO4/c1-3-4-12(13(15)16)18-11-6-5-10(17-2)7-9(11)8-14/h5-7,12H,3-4,8,14H2,1-2H3,(H,15,16)
InChIKeyGQIFRQRNRWDLIB-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.79
Rot. Bonds7

About 2-[2-(aminomethyl)-4-methoxyphenoxy]pentanoic acid

2-[2-(aminomethyl)-4-methoxyphenoxy]pentanoic acid (PubChem CID 83037941) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-[2-(aminomethyl)-4-methoxyphenoxy]pentanoic acid.

Molecular Properties

Compound Name2-[2-(aminomethyl)-4-methoxyphenoxy]pentanoic acid
PubChem CID83037941
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name2-[2-(aminomethyl)-4-methoxyphenoxy]pentanoic acid
SMILESCCCC(Oc1ccc(OC)cc1CN)C(=O)O
InChIInChI=1S/C13H19NO4/c1-3-4-12(13(15)16)18-11-6-5-10(17-2)7-9(11)8-14/h5-7,12H,3-4,8,14H2,1-2H3,(H,15,16)
InChIKeyGQIFRQRNRWDLIB-UHFFFAOYSA-N
XLogP1.79
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-amino-4-methoxyphenoxy)pentanoic acid
CID 83037048
2-[4-methoxy-2-[(propan-2-ylamino)methyl]phenoxy]pentanoic acid
CID 83034354
2-[5-methoxy-2-[(propan-2-ylamino)methyl]phenoxy]pentanoic acid
CID 83037173
2-(1-ethoxy-1-oxopentan-2-yl)oxy-5-methoxybenzoic acid
CID 83040391
2-[3-(aminomethyl)-5-methoxyphenoxy]pentanoic acid
CID 103566156
2-[2-(aminomethyl)-4-methoxyphenoxy]-N-pentan-3-ylpropanamide
CID 43268118
2-[2-[(E)-2-carboxyethenyl]-5-methoxyphenoxy]pentanoic acid
CID 83038950
2-[2-(aminomethyl)-4-methoxyphenoxy]-N-pentan-2-ylacetamide
CID 61490000
2-[(2,5-dimethoxyphenyl)methyl]pentanoic acid
CID 84752870
4-(1-carboxybutoxy)-3-methoxybenzoic acid
CID 83041356
2-[2-(aminomethyl)-4-bromophenoxy]butanoic acid
CID 64669698
2-(2-ethylphenoxy)pentanoic acid
CID 83038631

Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)-4-methoxyphenoxy]pentanoic acid?
The IUPAC name of 2-[2-(aminomethyl)-4-methoxyphenoxy]pentanoic acid (CID 83037941) is 2-[2-(aminomethyl)-4-methoxyphenoxy]pentanoic acid.
What is the SMILES notation for 2-[2-(aminomethyl)-4-methoxyphenoxy]pentanoic acid?
The canonical SMILES for 2-[2-(aminomethyl)-4-methoxyphenoxy]pentanoic acid is CCCC(Oc1ccc(OC)cc1CN)C(=O)O.
What is the InChIKey of 2-[2-(aminomethyl)-4-methoxyphenoxy]pentanoic acid?
The InChIKey is GQIFRQRNRWDLIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-3-4-12(13(15)16)18-11-6-5-10(17-2)7-9(11)8-14/h5-7,12H,3-4,8,14H2,1-2H3,(H,15,16).
What are the key properties of 2-[2-(aminomethyl)-4-methoxyphenoxy]pentanoic acid?
2-[2-(aminomethyl)-4-methoxyphenoxy]pentanoic acid has a molecular weight of 253.30 g/mol, XLogP of 1.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aminomethyl)-4-methoxyphenoxy]pentanoic acid is sourced from PubChem (CID 83037941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).