4-[4-(2-amino-3-hydroxypropyl)-3-methoxyphenoxy]butanoic acid;hydrochloride

C14H22ClNO5 — CID 170892521

IUPAC4-[4-(2-amino-3-hydroxypropyl)-3-methoxyphenoxy]butanoic acid;hydrochloride
SMILESCOc1cc(OCCCC(=O)O)ccc1CC(N)CO.Cl
InChIInChI=1S/C14H21NO5.ClH/c1-19-13-8-12(20-6-2-3-14(17)18)5-4-10(13)7-11(15)9-16;/h4-5,8,11,16H,2-3,6-7,9,15H2,1H3,(H,17,18);1H
InChIKeyBDSCALFMHAHKEZ-UHFFFAOYSA-N
MW319.79 g/mol
LogP1.22
Rot. Bonds9

About 4-[4-(2-amino-3-hydroxypropyl)-3-methoxyphenoxy]butanoic acid;hydrochloride

4-[4-(2-amino-3-hydroxypropyl)-3-methoxyphenoxy]butanoic acid;hydrochloride (PubChem CID 170892521) has the molecular formula C14H22ClNO5 and a molecular weight of 319.79 g/mol. Its IUPAC name is 4-[4-(2-amino-3-hydroxypropyl)-3-methoxyphenoxy]butanoic acid;hydrochloride.

Molecular Properties

Compound Name4-[4-(2-amino-3-hydroxypropyl)-3-methoxyphenoxy]butanoic acid;hydrochloride
PubChem CID170892521
Molecular FormulaC14H22ClNO5
Molecular Weight319.79 g/mol
Exact Mass319.12
IUPAC Name4-[4-(2-amino-3-hydroxypropyl)-3-methoxyphenoxy]butanoic acid;hydrochloride
SMILESCOc1cc(OCCCC(=O)O)ccc1CC(N)CO.Cl
InChIInChI=1S/C14H21NO5.ClH/c1-19-13-8-12(20-6-2-3-14(17)18)5-4-10(13)7-11(15)9-16;/h4-5,8,11,16H,2-3,6-7,9,15H2,1H3,(H,17,18);1H
InChIKeyBDSCALFMHAHKEZ-UHFFFAOYSA-N
XLogP1.22
TPSA102.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-amino-5-(2,4-dimethoxyphenyl)pentanoic acid
CID 27282138
6-[4-(hydroxymethyl)-3-methoxyphenoxy]hexanoic acid
CID 67259239
4-(4-formyl-3-methoxyphenoxy)butanoic acid
CID 2759226
4-(3-fluoro-4-methoxyphenoxy)butanoic acid
CID 14661621
3-(4-ethoxy-2-methoxyphenyl)propanoic acid
CID 97034664
4-[4-(aminomethyl)-3,5-dimethoxyphenoxy]butanoic acid
CID 68627883
4-(3,4,5-trimethoxyphenoxy)butanoic acid
CID 11219431
2-amino-3-[4-(dimethylamino)-2-methoxyphenyl]propan-1-ol;hydrochloride
CID 170892242
2-amino-3-[4-methoxy-2-(trifluoromethoxy)phenyl]propan-1-ol;hydrochloride
CID 170893691
2-amino-3-[4-(dimethylamino)-2-methoxyphenyl]propan-1-ol
CID 170892243
4-(2-amino-4-methoxyphenoxy)butanoic acid
CID 123796019
2-amino-3-(4,7-dimethoxynaphthalen-1-yl)propan-1-ol;hydrochloride
CID 170893398

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-amino-3-hydroxypropyl)-3-methoxyphenoxy]butanoic acid;hydrochloride?
The IUPAC name of 4-[4-(2-amino-3-hydroxypropyl)-3-methoxyphenoxy]butanoic acid;hydrochloride (CID 170892521) is 4-[4-(2-amino-3-hydroxypropyl)-3-methoxyphenoxy]butanoic acid;hydrochloride.
What is the SMILES notation for 4-[4-(2-amino-3-hydroxypropyl)-3-methoxyphenoxy]butanoic acid;hydrochloride?
The canonical SMILES for 4-[4-(2-amino-3-hydroxypropyl)-3-methoxyphenoxy]butanoic acid;hydrochloride is COc1cc(OCCCC(=O)O)ccc1CC(N)CO.Cl.
What is the InChIKey of 4-[4-(2-amino-3-hydroxypropyl)-3-methoxyphenoxy]butanoic acid;hydrochloride?
The InChIKey is BDSCALFMHAHKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5.ClH/c1-19-13-8-12(20-6-2-3-14(17)18)5-4-10(13)7-11(15)9-16;/h4-5,8,11,16H,2-3,6-7,9,15H2,1H3,(H,17,18);1H.
What are the key properties of 4-[4-(2-amino-3-hydroxypropyl)-3-methoxyphenoxy]butanoic acid;hydrochloride?
4-[4-(2-amino-3-hydroxypropyl)-3-methoxyphenoxy]butanoic acid;hydrochloride has a molecular weight of 319.79 g/mol, XLogP of 1.22, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-amino-3-hydroxypropyl)-3-methoxyphenoxy]butanoic acid;hydrochloride is sourced from PubChem (CID 170892521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).