4-[4-(aminomethyl)-3,5-dimethoxyphenoxy]butanoic acid

C13H19NO5 — CID 68627883

IUPAC4-[4-(aminomethyl)-3,5-dimethoxyphenoxy]butanoic acid
SMILESCOc1cc(OCCCC(=O)O)cc(OC)c1CN
InChIInChI=1S/C13H19NO5/c1-17-11-6-9(19-5-3-4-13(15)16)7-12(18-2)10(11)8-14/h6-7H,3-5,8,14H2,1-2H3,(H,15,16)
InChIKeyPFWBNFTYPLYWPX-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.41
Rot. Bonds8

About 4-[4-(aminomethyl)-3,5-dimethoxyphenoxy]butanoic acid

4-[4-(aminomethyl)-3,5-dimethoxyphenoxy]butanoic acid (PubChem CID 68627883) has the molecular formula C13H19NO5 and a molecular weight of 269.30 g/mol. Its IUPAC name is 4-[4-(aminomethyl)-3,5-dimethoxyphenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-(aminomethyl)-3,5-dimethoxyphenoxy]butanoic acid
PubChem CID68627883
Molecular FormulaC13H19NO5
Molecular Weight269.30 g/mol
Exact Mass269.13
IUPAC Name4-[4-(aminomethyl)-3,5-dimethoxyphenoxy]butanoic acid
SMILESCOc1cc(OCCCC(=O)O)cc(OC)c1CN
InChIInChI=1S/C13H19NO5/c1-17-11-6-9(19-5-3-4-13(15)16)7-12(18-2)10(11)8-14/h6-7H,3-5,8,14H2,1-2H3,(H,15,16)
InChIKeyPFWBNFTYPLYWPX-UHFFFAOYSA-N
XLogP1.41
TPSA91.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(3,4,5-trimethoxyphenoxy)butanoic acid
CID 11219431
4-(3,5-dimethoxyphenoxy)butanoic acid
CID 43351586
4-(4-formyl-3-methoxyphenoxy)butanoic acid
CID 2759226
5-[[2,6-dimethoxy-4-[5-(methylamino)-5-oxopentoxy]phenyl]methylamino]-5-oxopentanoic acid
CID 90393911
4-(3-fluoro-4-methoxyphenoxy)butanoic acid
CID 14661621
4-[4-(2-amino-3-hydroxypropyl)-3-methoxyphenoxy]butanoic acid;hydrochloride
CID 170892521
6-[4-(hydroxymethyl)-3-methoxyphenoxy]hexanoic acid
CID 67259239
4-(2-amino-4-methoxyphenoxy)butanoic acid
CID 123796019
4-(5-amino-2,3-dimethoxyphenoxy)butanoic acid;hydrochloride
CID 159677080
(2,6-dimethoxy-4-methylphenyl)methanamine
CID 58024962
4-[3,5-dimethoxy-4-[(phenylhydrazinylidene)methyl]phenoxy]butanoic acid
CID 169381839
4-[4-(aminomethyl)-2-methoxy-5-nitrophenoxy]butanoic acid
CID 91418392

Frequently Asked Questions

What is the IUPAC name of 4-[4-(aminomethyl)-3,5-dimethoxyphenoxy]butanoic acid?
The IUPAC name of 4-[4-(aminomethyl)-3,5-dimethoxyphenoxy]butanoic acid (CID 68627883) is 4-[4-(aminomethyl)-3,5-dimethoxyphenoxy]butanoic acid.
What is the SMILES notation for 4-[4-(aminomethyl)-3,5-dimethoxyphenoxy]butanoic acid?
The canonical SMILES for 4-[4-(aminomethyl)-3,5-dimethoxyphenoxy]butanoic acid is COc1cc(OCCCC(=O)O)cc(OC)c1CN.
What is the InChIKey of 4-[4-(aminomethyl)-3,5-dimethoxyphenoxy]butanoic acid?
The InChIKey is PFWBNFTYPLYWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5/c1-17-11-6-9(19-5-3-4-13(15)16)7-12(18-2)10(11)8-14/h6-7H,3-5,8,14H2,1-2H3,(H,15,16).
What are the key properties of 4-[4-(aminomethyl)-3,5-dimethoxyphenoxy]butanoic acid?
4-[4-(aminomethyl)-3,5-dimethoxyphenoxy]butanoic acid has a molecular weight of 269.30 g/mol, XLogP of 1.41, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(aminomethyl)-3,5-dimethoxyphenoxy]butanoic acid is sourced from PubChem (CID 68627883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).