4-(5-amino-2,3-dimethoxyphenoxy)butanoic acid;hydrochloride

C12H18ClNO5 — CID 159677080

IUPAC4-(5-amino-2,3-dimethoxyphenoxy)butanoic acid;hydrochloride
SMILESCOc1cc(N)cc(OCCCC(=O)O)c1OC.Cl
InChIInChI=1S/C12H17NO5.ClH/c1-16-9-6-8(13)7-10(12(9)17-2)18-5-3-4-11(14)15;/h6-7H,3-5,13H2,1-2H3,(H,14,15);1H
InChIKeyWVABDWWGEFOWRI-UHFFFAOYSA-N
MW291.73 g/mol
LogP1.95
Rot. Bonds7

About 4-(5-amino-2,3-dimethoxyphenoxy)butanoic acid;hydrochloride

4-(5-amino-2,3-dimethoxyphenoxy)butanoic acid;hydrochloride (PubChem CID 159677080) has the molecular formula C12H18ClNO5 and a molecular weight of 291.73 g/mol. Its IUPAC name is 4-(5-amino-2,3-dimethoxyphenoxy)butanoic acid;hydrochloride.

Molecular Properties

Compound Name4-(5-amino-2,3-dimethoxyphenoxy)butanoic acid;hydrochloride
PubChem CID159677080
Molecular FormulaC12H18ClNO5
Molecular Weight291.73 g/mol
Exact Mass291.09
IUPAC Name4-(5-amino-2,3-dimethoxyphenoxy)butanoic acid;hydrochloride
SMILESCOc1cc(N)cc(OCCCC(=O)O)c1OC.Cl
InChIInChI=1S/C12H17NO5.ClH/c1-16-9-6-8(13)7-10(12(9)17-2)18-5-3-4-11(14)15;/h6-7H,3-5,13H2,1-2H3,(H,14,15);1H
InChIKeyWVABDWWGEFOWRI-UHFFFAOYSA-N
XLogP1.95
TPSA91.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.73
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(3,4,5-trimethoxyphenoxy)butanoic acid
CID 11219431
methyl 4-(5-amino-2-methoxy-3-methylphenoxy)butanoate
CID 57279773
3-(5-amino-2-methoxyphenoxy)propanoic acid
CID 63948669
4-(2-amino-4-methoxyphenoxy)butanoic acid
CID 123796019
4-[4-(aminomethyl)-3,5-dimethoxyphenoxy]butanoic acid
CID 68627883
4-[(2-amino-6-methoxy-2,3-dihydro-1H-inden-5-yl)oxy]butanoic acid
CID 166125815
4-[3-[[5-(3-carboxypropoxycarbonyl)-2,3-dimethoxyphenoxy]methyl]-5-(trifluoromethyl)benzoyl]oxybutanoic acid
CID 154993898
6-[(3,4,5-trimethoxybenzoyl)amino]hexanoic acid
CID 30627
8-[(3,4,5-trimethoxybenzoyl)amino]octanoic acid
CID 22040273
3-(3-carboxypropyl)-4,5-dimethoxybenzoic acid
CID 117424082
4-(3,5-dimethoxyphenoxy)butanoic acid
CID 43351586
6-[5-amino-2-methoxy-4-[(E)-1-methoxyprop-1-enyl]phenoxy]hexanoic acid
CID 145156530

Frequently Asked Questions

What is the IUPAC name of 4-(5-amino-2,3-dimethoxyphenoxy)butanoic acid;hydrochloride?
The IUPAC name of 4-(5-amino-2,3-dimethoxyphenoxy)butanoic acid;hydrochloride (CID 159677080) is 4-(5-amino-2,3-dimethoxyphenoxy)butanoic acid;hydrochloride.
What is the SMILES notation for 4-(5-amino-2,3-dimethoxyphenoxy)butanoic acid;hydrochloride?
The canonical SMILES for 4-(5-amino-2,3-dimethoxyphenoxy)butanoic acid;hydrochloride is COc1cc(N)cc(OCCCC(=O)O)c1OC.Cl.
What is the InChIKey of 4-(5-amino-2,3-dimethoxyphenoxy)butanoic acid;hydrochloride?
The InChIKey is WVABDWWGEFOWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5.ClH/c1-16-9-6-8(13)7-10(12(9)17-2)18-5-3-4-11(14)15;/h6-7H,3-5,13H2,1-2H3,(H,14,15);1H.
What are the key properties of 4-(5-amino-2,3-dimethoxyphenoxy)butanoic acid;hydrochloride?
4-(5-amino-2,3-dimethoxyphenoxy)butanoic acid;hydrochloride has a molecular weight of 291.73 g/mol, XLogP of 1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-amino-2,3-dimethoxyphenoxy)butanoic acid;hydrochloride is sourced from PubChem (CID 159677080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).